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

• ChemBase编号: 630792
• 分子式: C24H25N7O2S
• 平均质量: 475.566
• 单一同位素质量: 475.17904408
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)ccc(c3)C)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C24H25N7O2S/c1-15-4-7-29-14-18(27-20(29)10-15)24(33)30-8-5-19-17(13-30)22(28-31(19)12-16-2-3-16)23(32)26-11-21-25-6-9-34-21/h4,6-7,9-10,14,16H,2-3,5,8,11-13H2,1H3,(H,26,32)
• InChIKey: XFPDUTPFFRGDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.700166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5325242
• LogD (pH = 7.4): 1.5374479
• Log P: 1.5375112
• 摩尔折射率: 140.984 cm^3
• 极化性: 47.769005 Å^3
• 极化表面积: 97.42 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: 1
• Log P: 1.67
• LOG S: -7.11
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 6