N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 620988
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(C2CC2)c2nc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c1-13-3-2-4-17(22-13)18(14-5-6-14)23-19(25)15-7-9-16(10-8-15)24-11-20-21-12-24/h2-4,7-12,14,18H,5-6H2,1H3,(H,23,25)
• InChIKey: PRQFNSXIBFVJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.368021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4926027
• LogD (pH = 7.4): 1.5614966
• Log P: 1.5624514
• 摩尔折射率: 106.41 cm^3
• 极化性: 36.4588 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5