N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[3-(2-oxopiperidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 555384
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCN1C(=O)CCCC1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)CCN1CCCCC1=O)C(=O)NC1CC1
• InChI: InChI=1S/C27H35N5O4/c1-36-21-9-5-19(6-10-21)11-17-32-23-12-15-31(25(34)13-16-30-14-3-2-4-24(30)33)18-22(23)26(29-32)27(35)28-20-7-8-20/h5-6,9-10,20H,2-4,7-8,11-18H2,1H3,(H,28,35)
• InChIKey: BUFSNGKNDPNXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[3-(2-oxopiperidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[3-(2-oxopiperidin-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[3-(2-oxo-1-piperidinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1055155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1087558
• LogD (pH = 7.4): 1.1087565
• Log P: 1.1087567
• 摩尔折射率: 147.6138 cm^3
• 极化性: 51.661278 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.12
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8