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

• ChemBase编号: 786011
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1(c2nc(C(=O)NCCc3c(ccs3)C)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCc1sccc1C
• InChI: InChI=1S/C15H15N5OS/c1-11-6-8-22-13(11)5-7-16-15(21)12-3-2-4-14(19-12)20-9-17-18-10-20/h2-4,6,8-10H,5,7H2,1H3,(H,16,21)
• InChIKey: PZGBTEQHQAVHBR-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-2-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.982228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0522456
• LogD (pH = 7.4): 2.0523462
• Log P: 2.0523474
• 摩尔折射率: 97.3914 cm^3
• 极化性: 31.530947 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: 1.04
• LOG S: -2.37
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5