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

• ChemBase ID: 755799
• Molecular Formular: C26H32N6O
• Molecular Mass: 444.57188
• Monoisotopic Mass: 444.26375967
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C26H32N6O/c1-3-31(4-2)15-14-27-25(33)22-17-29-32(24(22)19-12-13-19)26-28-16-20-10-7-9-18-8-5-6-11-21(18)23(20)30-26/h5-6,8,11,16-17,19H,3-4,7,9-10,12-15H2,1-2H3,(H,27,33)
• InChIKey: BCTXONWDSMKRSG-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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.063569
• LogD (pH = 7.4): 2.6369166
• Log P: 4.2850084
• Molar Refractivity: 132.5099 cm^3
• Polarizability: 50.68432 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.23
• LOG S: -6.12
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5