1-(cyclopropylmethyl)-N-methyl-5-(2-phenylacetyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 729130
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1ccccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N5O2S/c1-27(13-19-15-32-16-25-19)24(31)23-20-14-28(22(30)11-17-5-3-2-4-6-17)10-9-21(20)29(26-23)12-18-7-8-18/h2-6,15-16,18H,7-14H2,1H3
• InChIKey: OKZVMYMQRUFZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(2-phenylacetyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(2-phenylacetyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(phenylacetyl)-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): 2.0639386
• LogD (pH = 7.4): 2.064081
• Log P: 2.0640829
• 摩尔折射率: 135.5353 cm^3
• 极化性: 46.88544 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: 2.98
• LOG S: -4.5
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7