N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 534612
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1(c2cc(C(=O)N(CCc3c(ncs3)C)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)CCc1scnc1C
• InChI: InChI=1S/C15H16N6OS/c1-11-13(23-10-17-11)4-6-20(2)15(22)12-3-5-16-14(7-12)21-8-18-19-9-21/h3,5,7-10H,4,6H2,1-2H3
• InChIKey: DKWJWCYRHUTGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38582942
• LogD (pH = 7.4): 0.38646477
• Log P: 0.38647288
• 摩尔折射率: 100.313 cm^3
• 极化性: 32.515785 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.19
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5