4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 559826
• 分子式: C12H13N9O2S
• 平均质量: 347.35572
• 单一同位素质量: 347.0912917
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H13N9O2S/c22-11(14-1-2-24-10-4-16-20-19-10)8-3-15-9(18-12(8)23)5-21-7-13-6-17-21/h3-4,6-7H,1-2,5H2,(H,14,22)(H,15,18,23)(H,16,19,20)
• InChIKey: VYQBVBQXTSTHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563616
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.1974707
• LogD (pH = 7.4): -0.4122849
• Log P: -0.19362512
• 摩尔折射率: 99.5414 cm^3
• 极化性: 31.7469 Å^3
• 极化表面积: 147.39 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: 8
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.17
• 极化表面积: 147.39 Å^2
• 可自由旋转的化学键: 7