1-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 859629
• 分子式: C24H25N7O2S
• 平均质量: 475.566
• 单一同位素质量: 475.17904408
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1nc3n(c1)cccc3)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C24H25N7O2S/c1-28(11-17-14-34-15-25-17)24(33)22-18-12-30(9-7-20(18)31(27-22)10-16-5-6-16)23(32)19-13-29-8-3-2-4-21(29)26-19/h2-4,8,13-16H,5-7,9-12H2,1H3
• InChIKey: KAIRBXQWALDTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyridine-2-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-{imidazo[1,2-a]pyridine-2-carbonyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-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): 1.2514477
• LogD (pH = 7.4): 1.2560128
• Log P: 1.2560713
• 摩尔折射率: 140.9903 cm^3
• 极化性: 47.84068 Å^3
• 极化表面积: 88.63 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: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.7
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6