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

• ChemBase ID: 787476
• Molecular Formular: C26H32N6O2
• Molecular Mass: 460.57128
• Monoisotopic Mass: 460.25867429
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H32N6O2/c1-3-31-13-7-11-20(31)15-27-25(33)22-16-29-32(23(22)17-34-2)26-28-14-19-10-6-9-18-8-4-5-12-21(18)24(19)30-26/h4-5,8,12,14,16,20H,3,6-7,9-11,13,15,17H2,1-2H3,(H,27,33)
• InChIKey: CTIXVTLJRALWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.73268473
• LogD (pH = 7.4): 2.491689
• Log P: 3.5662124
• Molar Refractivity: 134.074 cm^3
• Polarizability: 51.442116 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.71
• LOG S: -5.03
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5