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

• ChemBase编号: 712153
• 分子式: C21H27N7OS
• 平均质量: 425.55038
• 单一同位素质量: 425.19977952
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n(nc1)C)C)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cnn(c1C)C)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C21H27N7OS/c1-14-16(9-24-26(14)2)12-27-7-5-18-17(13-27)20(25-28(18)11-15-3-4-15)21(29)23-10-19-22-6-8-30-19/h6,8-9,15H,3-5,7,10-13H2,1-2H3,(H,23,29)
• InChIKey: FYFLICFKMVSOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 13.815334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15256941
• LogD (pH = 7.4): 1.0343208
• Log P: 1.1227616
• 摩尔折射率: 140.1604 cm^3
• 极化性: 43.794624 Å^3
• 极化表面积: 80.87 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: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.19
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7