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

• ChemBase编号: 573588
• 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(c1c(Cl)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C21H23ClN4O/c1-15-24-16(2)26(25-15)13-12-23-21(27)14-19(17-8-4-3-5-9-17)18-10-6-7-11-20(18)22/h3-11,19H,12-14H2,1-2H3,(H,23,27)
• InChIKey: WGJLGEAALNHOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-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: 14.885184
• 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: 41.244335 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