5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 569712
• 分子式: C21H32N6O3
• 平均质量: 416.51718
• 单一同位素质量: 416.25358891
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1C)C)CCC(C)C
• InChI: InChI=1S/C21H32N6O3/c1-14(2)6-10-27-17-7-9-26(21(29)18-12-15(3)23-25(18)4)13-16(17)19(24-27)20(28)22-8-11-30-5/h12,14H,6-11,13H2,1-5H3,(H,22,28)
• InChIKey: GBPQLUXHKDHYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.96683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65798014
• LogD (pH = 7.4): 0.6580986
• Log P: 0.65810025
• 摩尔折射率: 138.1845 cm^3
• 极化性: 42.940216 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.85
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6