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

• ChemBase编号: 763498
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1(c2ncc(C(=O)N(Cc3c(ccs3)C)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)Cc1sccc1C
• InChI: InChI=1S/C15H15N5OS/c1-11-5-6-22-13(11)8-19(2)15(21)12-3-4-14(16-7-12)20-9-17-18-10-20/h3-7,9-10H,8H2,1-2H3
• InChIKey: SYPLVMCJMXCWEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.04
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.6011032
• LogD (pH = 7.4): 1.601507
• Log P: 1.6015121
• 摩尔折射率: 97.7947 cm^3
• 极化性: 31.525291 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4