N'-(3-ethylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanediamide

• ChemBase编号: 817152
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(ncn[nH]1)C(NC(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-12-5-4-6-13(9-12)20-15(23)8-7-14(22)19-11(2)16-17-10-18-21-16/h4-6,9-11H,3,7-8H2,1-2H3,(H,19,22)(H,20,23)(H,17,18,21)
• InChIKey: YMPOPFOPUAINPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 8.223641
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3937517
• LogD (pH = 7.4): 1.335468
• Log P: 1.3946106
• 摩尔折射率: 89.4704 cm^3
• 极化性: 32.92889 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.62
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7