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

• ChemBase编号: 356110
• 分子式: C23H22F3N5O2S
• 平均质量: 489.5132896
• 单一同位素质量: 489.14463063
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(c(ccc1F)F)F)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c(F)ccc(c1F)F)CC1CC1)N(Cc1ncsc1)C
• InChI: InChI=1S/C23H22F3N5O2S/c1-29(9-14-11-34-12-27-14)23(33)21-15-10-30(7-6-18(15)31(28-21)8-13-2-3-13)22(32)19-16(24)4-5-17(25)20(19)26/h4-5,11-13H,2-3,6-10H2,1H3
• InChIKey: VYSSHTRRSJUEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-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): 2.511879
• LogD (pH = 7.4): 2.5120213
• Log P: 2.5120232
• 摩尔折射率: 132.1331 cm^3
• 极化性: 44.11218 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -5.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6