5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 589087
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nn(c1CCN(C2)Cc1c(c2c(ccc(c2)C)C)n[nH]c1)C)C(=O)N
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCc2c(C1)c(nn2C)C(=O)N)C
• InChI: InChI=1S/C20H24N6O/c1-12-4-5-13(2)15(8-12)18-14(9-22-23-18)10-26-7-6-17-16(11-26)19(20(21)27)24-25(17)3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H2,21,27)(H,22,23)
• InChIKey: ZNYAZDWKGQKRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64565235
• LogD (pH = 7.4): 2.1650717
• Log P: 2.398757
• 摩尔折射率: 118.6546 cm^3
• 极化性: 40.694332 Å^3
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4