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

• ChemBase编号: 827013
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(n2cnnc2)ncc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccnc(c2)n2cnnc2)nnc1C
• InChI: InChI=1S/C15H18N8OS/c1-3-23-11(2)20-21-15(23)25-7-6-17-14(24)12-4-5-16-13(8-12)22-9-18-19-10-22/h4-5,8-10H,3,6-7H2,1-2H3,(H,17,24)
• InChIKey: DIAXSDYSTQDDAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.543103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2945963
• LogD (pH = 7.4): -0.29382017
• Log P: -0.29381022
• 摩尔折射率: 110.1357 cm^3
• 极化性: 35.523464 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 7