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

• ChemBase编号: 658174
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1(c(nnc1)CCNC(=O)c1c(Cc2ccc(Cl)cc2)cccc1)C
• Canonical SMILES: Clc1ccc(cc1)Cc1ccccc1C(=O)NCCc1nncn1C
• InChI: InChI=1S/C19H19ClN4O/c1-24-13-22-23-18(24)10-11-21-19(25)17-5-3-2-4-15(17)12-14-6-8-16(20)9-7-14/h2-9,13H,10-12H2,1H3,(H,21,25)
• InChIKey: SGVFZISNLJXFOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9226365
• LogD (pH = 7.4): 2.9228053
• Log P: 2.9228075
• 摩尔折射率: 101.2818 cm^3
• 极化性: 37.355118 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6