1-(cyclopropylmethyl)-5-(3,3-dimethylbutanoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 862769
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)CC(C)(C)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)CC(C)(C)C
• InChI: InChI=1S/C22H31N5O2S/c1-22(2,3)9-19(28)26-8-7-18-17(12-26)20(24-27(18)10-15-5-6-15)21(29)25(4)11-16-13-30-14-23-16/h13-15H,5-12H2,1-4H3
• InChIKey: NHHAHBUTJDDMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3,3-dimethylbutanoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3,3-dimethylbutanoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3,3-dimethylbutanoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9617693
• LogD (pH = 7.4): 1.9619119
• Log P: 1.9619137
• 摩尔折射率: 129.065 cm^3
• 极化性: 44.675377 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -4.45
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7