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

• ChemBase编号: 343231
• 分子式: C17H16N10O2
• 平均质量: 392.37474
• 单一同位素质量: 392.1457698
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(nc(nc1)Cn1ncnc1)O)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N10O2/c28-16(12-7-21-14(24-17(12)29)8-27-10-19-9-22-27)20-5-3-13-23-15(26-25-13)11-2-1-4-18-6-11/h1-2,4,6-7,9-10H,3,5,8H2,(H,20,28)(H,21,24,29)(H,23,25,26)
• InChIKey: DYFWWPGZOBQPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9846516
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.7014631
• LogD (pH = 7.4): 0.61245507
• Log P: 0.709869
• 摩尔折射率: 125.9473 cm^3
• 极化性: 37.958504 Å^3
• 极化表面积: 160.28 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: 3
• Log P: -0.79
• LOG S: -2.7
• 极化表面积: 160.28 Å^2
• 可自由旋转的化学键: 7