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

• ChemBase编号: 825967
• 分子式: C23H29N7O2S
• 平均质量: 467.58706
• 单一同位素质量: 467.2103442
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1n(nc(c1)CC)C)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C23H29N7O2S/c1-4-16-9-20(28(3)25-16)22(31)29-8-7-19-18(12-29)21(26-30(19)10-15-5-6-15)23(32)27(2)11-17-13-33-14-24-17/h9,13-15H,4-8,10-12H2,1-3H3
• InChIKey: YZIZJXOLIXPXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-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-(5-ethyl-2-methylpyrazole-3-carbonyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2634469
• LogD (pH = 7.4): 1.2636817
• Log P: 1.2636846
• 摩尔折射率: 149.4832 cm^3
• 极化性: 47.06897 Å^3
• 极化表面积: 89.15 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: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -5.01
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6