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

• ChemBase编号: 836027
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(n(nc1C)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C22H26N4O/c1-16-9-7-8-12-20(16)21(19-10-5-4-6-11-19)15-22(27)23-13-14-26-18(3)24-17(2)25-26/h4-12,21H,13-15H2,1-3H3,(H,23,27)
• InChIKey: WJFFNLGYMCTZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.669847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6618273
• LogD (pH = 7.4): 3.662747
• Log P: 3.6627586
• 摩尔折射率: 119.6019 cm^3
• 极化性: 41.149933 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: 2.81
• LOG S: -4.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7