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

• ChemBase编号: 676613
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: n1(c2ncc(C(=O)NCCCSc3ccc(Cl)cc3)cc2)cnnc1
• Canonical SMILES: Clc1ccc(cc1)SCCCNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H16ClN5OS/c18-14-3-5-15(6-4-14)25-9-1-8-19-17(24)13-2-7-16(20-10-13)23-11-21-22-12-23/h2-7,10-12H,1,8-9H2,(H,19,24)
• InChIKey: WXXZWGLACDBWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2168064
• LogD (pH = 7.4): 2.2172194
• Log P: 2.2172246
• 摩尔折射率: 112.9216 cm^3
• 极化性: 37.854767 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7