methyl 3-{[1-(cyclopropylmethyl)-5-(2,6-difluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 361576
• 分子式: C22H24F2N4O4
• 平均质量: 446.4471664
• 单一同位素质量: 446.17656171
• SMILES: c12c(nn(c1CCN(C(=O)c1c(F)cccc1F)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(F)cccc1F)CC1CC1
• InChI: InChI=1S/C22H24F2N4O4/c1-32-18(29)7-9-25-21(30)20-14-12-27(22(31)19-15(23)3-2-4-16(19)24)10-8-17(14)28(26-20)11-13-5-6-13/h2-4,13H,5-12H2,1H3,(H,25,30)
• InChIKey: VLGFRKCYOZMEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,6-difluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,6-difluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(2,6-difluorobenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.990653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5417968
• LogD (pH = 7.4): 1.5417974
• Log P: 1.5417975
• 摩尔折射率: 123.2743 cm^3
• 极化性: 41.449966 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -6.37
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7