2-(dimethylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 411854
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C13H17N5O/c1-9-15-12(17-16-9)8-14-13(19)10-6-4-5-7-11(10)18(2)3/h4-7H,8H2,1-3H3,(H,14,19)(H,15,16,17)
• InChIKey: AABLFAQDBWRROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-(dimethylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 2-(dimethylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.045213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2566528
• LogD (pH = 7.4): 1.2480066
• Log P: 1.2574598
• 摩尔折射率: 75.8872 cm^3
• 极化性: 27.121334 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: 3
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.59
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4