1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 845309
• 分子式: C17H16ClFN4OS
• 平均质量: 378.8515432
• 单一同位素质量: 378.07173805
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)Cc1cccs1
• InChI: InChI=1S/C17H16ClFN4OS/c1-11(7-14-3-2-6-25-14)20-17(24)16-10-23(22-21-16)9-12-4-5-13(19)8-15(12)18/h2-6,8,10-11H,7,9H2,1H3,(H,20,24)
• InChIKey: VTLSEIQPIXDGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[1-methyl-2-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.294207
• LogD (pH = 7.4): 4.294193
• Log P: 4.294207
• 摩尔折射率: 107.342 cm^3
• 极化性: 35.882706 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6