5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 704647
• Molecular Formular: C29H36N6O2
• Molecular Mass: 500.63514
• Monoisotopic Mass: 500.28997442
• SMILES: n1(c(c(cn1)C(=O)NCC1CCN(CC1)CCOC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C29H36N6O2/c1-37-16-15-34-13-11-20(12-14-34)17-30-28(36)25-19-32-35(27(25)22-9-10-22)29-31-18-23-7-4-6-21-5-2-3-8-24(21)26(23)33-29/h2-3,5,8,18-20,22H,4,6-7,9-17H2,1H3,(H,30,36)
• InChIKey: GPGXESSLKXXDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.488062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.81802845
• LogD (pH = 7.4): 2.4339683
• Log P: 3.9931796
• Molar Refractivity: 146.3062 cm^3
• Polarizability: 56.164635 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.59
• LOG S: -6.56
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7