N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 521728
• 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)c1nc(n2cnnc2)ccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cccc(n2)n2cnnc2)nnc1C
• InChI: InChI=1S/C15H18N8OS/c1-3-23-11(2)20-21-15(23)25-8-7-16-14(24)12-5-4-6-13(19-12)22-9-17-18-10-22/h4-6,9-10H,3,7-8H2,1-2H3,(H,16,24)
• InChIKey: UMDRKKPRFPGMGW-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}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.975659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0914858
• LogD (pH = 7.4): 0.0920331
• Log P: 0.09204009
• 摩尔折射率: 109.7637 cm^3
• 极化性: 35.528362 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: 0.19
• LOG S: -3.29
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 7