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

• ChemBase编号: 478438
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)c2ccncc2)c2n(nc1)CCCC2
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C21H22N4O/c1-15-5-7-16(8-6-15)20(17-9-11-22-12-10-17)24-21(26)18-14-23-25-13-3-2-4-19(18)25/h5-12,14,20H,2-4,13H2,1H3,(H,24,26)
• InChIKey: KRLXTUUDNXTHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.740362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8666842
• LogD (pH = 7.4): 2.9714408
• Log P: 2.973004
• 摩尔折射率: 113.2593 cm^3
• 极化性: 38.339127 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4