N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 772153
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccnn1C)C(=O)NC1CC1
• InChI: InChI=1S/C24H28N6O3/c1-28-21(9-12-25-28)24(32)29-13-11-20-19(15-29)22(23(31)26-17-5-6-17)27-30(20)14-10-16-3-7-18(33-2)8-4-16/h3-4,7-9,12,17H,5-6,10-11,13-15H2,1-2H3,(H,26,31)
• InChIKey: ZZLDGQOTLMXVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2837996
• LogD (pH = 7.4): 1.2838148
• Log P: 1.283815
• 摩尔折射率: 147.1693 cm^3
• 极化性: 46.249287 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.105426

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -6.39
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6