1-{2-[(2-chlorophenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 505783
• 分子式: C17H16ClN5O2S
• 平均质量: 389.85924
• 单一同位素质量: 389.07132346
• SMILES: c1(nnn(c1)CCNC(=O)c1c(Cl)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNC(=O)c1ccccc1Cl)NCc1cccs1
• InChI: InChI=1S/C17H16ClN5O2S/c18-14-6-2-1-5-13(14)16(24)19-7-8-23-11-15(21-22-23)17(25)20-10-12-4-3-9-26-12/h1-6,9,11H,7-8,10H2,(H,19,24)(H,20,25)
• InChIKey: QUOYSVBYXUSCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(2-chlorophenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(2-chlorobenzoyl)amino]ethyl}-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.56316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5978327
• LogD (pH = 7.4): 2.5978067
• Log P: 2.5978332
• 摩尔折射率: 111.2929 cm^3
• 极化性: 37.30041 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.82
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7