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

• ChemBase编号: 627012
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: n1c(n(nc1C)CCNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C21H23ClN4O/c1-15-24-16(2)26(25-15)12-11-23-21(27)14-20(17-7-4-3-5-8-17)18-9-6-10-19(22)13-18/h3-10,13,20H,11-12,14H2,1-2H3,(H,23,27)
• InChIKey: SYYVNLZDKFXMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.885432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.726209
• LogD (pH = 7.4): 3.727128
• Log P: 3.7271397
• 摩尔折射率: 119.3655 cm^3
• 极化性: 41.241108 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7