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

• ChemBase编号: 375834
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1nc(cc1C)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)CCn1nc(cc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C27H34N6O3/c1-18-16-19(2)32(29-18)15-12-25(34)31-13-11-24-23(17-31)26(27(35)28-21-6-7-21)30-33(24)14-10-20-4-8-22(36-3)9-5-20/h4-5,8-9,16,21H,6-7,10-15,17H2,1-3H3,(H,28,35)
• InChIKey: NERKGNVBDSCVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-[2-(4-methoxyphenyl)ethyl]-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): 1.7491269
• LogD (pH = 7.4): 1.7521201
• Log P: 1.7521585
• 摩尔折射率: 160.5608 cm^3
• 极化性: 51.884285 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -7.24
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8