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

• ChemBase编号: 860309
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC(c1c(cc(cc1)C)C)c1cnccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-14-6-7-17(15(2)11-14)20(16-5-4-9-23-12-16)24-22(28)21-18-13-27(3)10-8-19(18)25-26-21/h4-7,9,11-12,20H,8,10,13H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: WPQPQPYSZWRHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.969163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0164465
• LogD (pH = 7.4): 2.528137
• Log P: 2.6327255
• 摩尔折射率: 112.0096 cm^3
• 极化性: 41.711514 Å^3
• 极化表面积: 73.91 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: 1.83
• LOG S: -2.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4