2,3,5,6-tetramethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 463233
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)NCc2c(n3ncnc3)cccc2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H22N4O/c1-13-9-14(2)16(4)19(15(13)3)20(25)22-10-17-7-5-6-8-18(17)24-12-21-11-23-24/h5-9,11-12H,10H2,1-4H3,(H,22,25)
• InChIKey: VSKPBIYMAXPVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 2,3,5,6-tetramethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.71256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.224922
• LogD (pH = 7.4): 4.2250185
• Log P: 4.22502
• 摩尔折射率: 102.3463 cm^3
• 极化性: 37.850323 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: 3.65
• LOG S: -4.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4