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

• ChemBase编号: 664225
• 分子式: C21H24N6O2S2
• 平均质量: 456.58426
• 单一同位素质量: 456.14021604
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1ncsc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)Cc1ncsc1
• InChI: InChI=1S/C21H24N6O2S2/c1-25(8-16-11-31-13-23-16)21(29)20-17-9-26(19(28)6-15-10-30-12-22-15)5-4-18(17)27(24-20)7-14-2-3-14/h10-14H,2-9H2,1H3
• InChIKey: PBCKCALNBXWUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[2-(1,3-thiazol-4-yl)acetyl]-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-(1,3-thiazol-4-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(1,3-thiazol-4-ylacetyl)-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): 1.1083823
• LogD (pH = 7.4): 1.1087216
• Log P: 1.1087259
• 摩尔折射率: 130.3717 cm^3
• 极化性: 44.755165 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.57
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7