N-[2-(3-methylthiophen-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 789512
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1(c2ncc(C(=O)NCCc3c(ccs3)C)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCc1sccc1C
• InChI: InChI=1S/C15H15N5OS/c1-11-5-7-22-13(11)4-6-16-15(21)12-2-3-14(17-8-12)20-9-18-19-10-20/h2-3,5,7-10H,4,6H2,1H3,(H,16,21)
• InChIKey: GSDSDPMBVKNEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.4141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6660792
• LogD (pH = 7.4): 1.6664919
• Log P: 1.6664972
• 摩尔折射率: 97.7634 cm^3
• 极化性: 31.525843 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.56
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5