1-(2-{[(2-chloro-6-fluorophenyl)methyl]amino}ethyl)-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 442000
• 分子式: C17H17ClFN5OS
• 平均质量: 393.8661832
• 单一同位素质量: 393.08263709
• SMILES: c1(nnn(c1)CCNCc1c(Cl)cccc1F)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1c(F)cccc1Cl)NCc1cccs1
• InChI: InChI=1S/C17H17ClFN5OS/c18-14-4-1-5-15(19)13(14)10-20-6-7-24-11-16(22-23-24)17(25)21-9-12-3-2-8-26-12/h1-5,8,11,20H,6-7,9-10H2,(H,21,25)
• InChIKey: SEOKAQCDKPSBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-chloro-6-fluorophenyl)methyl]amino}ethyl)-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(2-chloro-6-fluorophenyl)methyl]amino}ethyl)-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(2-chloro-6-fluorobenzyl)amino]ethyl}-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.567351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0782787
• LogD (pH = 7.4): 2.7621343
• Log P: 3.2245674
• 摩尔折射率: 110.7822 cm^3
• 极化性: 37.40987 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.94
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8