6-(4H-1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 450949
• 分子式: C11H10F3N5OS
• 平均质量: 317.2902096
• 单一同位素质量: 317.05581563
• SMILES: n1(c2ncc(C(=O)NCCSC(F)(F)F)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCSC(F)(F)F
• InChI: InChI=1S/C11H10F3N5OS/c12-11(13,14)21-4-3-15-10(20)8-1-2-9(16-5-8)19-6-17-18-7-19/h1-2,5-7H,3-4H2,(H,15,20)
• InChIKey: LXKVQPBSNRKMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4H-1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyridine-3-carboxamide
• 别名: 6-(4H-1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)thio]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.407626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3595204
• LogD (pH = 7.4): 1.359933
• Log P: 1.3599383
• 摩尔折射率: 83.7068 cm^3
• 极化性: 25.95817 Å^3
• 极化表面积: 72.7 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: 1.78
• LOG S: -3.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6