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

• ChemBase编号: 369279
• 分子式: C12H14N10O2S
• 平均质量: 362.37036
• 单一同位素质量: 362.10219074
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCSc1nnnn1C
• InChI: InChI=1S/C12H14N10O2S/c1-21-12(18-19-20-21)25-3-2-14-10(23)8-4-15-9(17-11(8)24)5-22-7-13-6-16-22/h4,6-7H,2-3,5H2,1H3,(H,14,23)(H,15,17,24)
• InChIKey: FZEJUODKYFFVAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.779958
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.058774613
• LogD (pH = 7.4): 0.058811717
• Log P: 0.058990195
• 摩尔折射率: 115.1936 cm^3
• 极化性: 32.707207 Å^3
• 极化表面积: 149.42 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: 9
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.14
• 极化表面积: 149.42 Å^2
• 可自由旋转的化学键: 7