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

• ChemBase编号: 458885
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(n2c(ccn2)ccc1)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C21H18N4O/c1-15-5-7-16(8-6-15)20(17-9-12-22-13-10-17)24-21(26)19-4-2-3-18-11-14-23-25(18)19/h2-14,20H,1H3,(H,24,26)
• InChIKey: JWFJWYHSRFVASW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1956265
• LogD (pH = 7.4): 3.3003995
• Log P: 3.3019629
• 摩尔折射率: 111.6102 cm^3
• 极化性: 38.688538 Å^3
• 极化表面积: 59.29 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: 3.41
• LOG S: -3.31
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4