N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 787475
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H18N6O/c1-11(2)20-10-16-18-14(20)9-19(3)15(22)12-8-17-21-7-5-4-6-13(12)21/h4-8,10-11H,9H2,1-3H3
• InChIKey: KQRXSSJXYKCSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5168295
• LogD (pH = 7.4): 0.5169508
• Log P: 0.51695234
• 摩尔折射率: 96.0244 cm^3
• 极化性: 31.453316 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 0.09
• LOG S: -2.76
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4