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

• ChemBase编号: 626013
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c2cc(C(=O)NCC(c3c(ccs3)C)N(C)C)ccn2)cnnc1
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H20N6OS/c1-12-5-7-25-16(12)14(22(2)3)9-19-17(24)13-4-6-18-15(8-13)23-10-20-21-11-23/h4-8,10-11,14H,9H2,1-3H3,(H,19,24)
• InChIKey: NTGKZRLNPJDOBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2395786
• LogD (pH = 7.4): 0.533658
• Log P: 1.4562476
• 摩尔折射率: 110.5873 cm^3
• 极化性: 36.723118 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6