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

• ChemBase编号: 824311
• 分子式: C16H14N10O2
• 平均质量: 378.34816
• 单一同位素质量: 378.13011974
• SMILES: n1c(n[nH]c1CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H14N10O2/c27-15(11-5-19-13(23-16(11)28)7-26-9-18-8-21-26)20-6-12-22-14(25-24-12)10-1-3-17-4-2-10/h1-5,8-9H,6-7H2,(H,20,27)(H,19,23,28)(H,22,24,25)
• InChIKey: DHGFKJLTNDBPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7631054
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.5154104
• LogD (pH = 7.4): 0.3679059
• Log P: 0.5190887
• 摩尔折射率: 121.2479 cm^3
• 极化性: 36.12894 Å^3
• 极化表面积: 160.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.29
• 极化表面积: 160.28 Å^2
• 可自由旋转的化学键: 6