N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 629572
• 分子式: C15H12N8O3
• 平均质量: 352.30758
• 单一同位素质量: 352.10323628
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H12N8O3/c24-14(18-4-9-1-2-11-12(3-9)22-26-21-11)10-5-17-13(20-15(10)25)6-23-8-16-7-19-23/h1-3,5,7-8H,4,6H2,(H,18,24)(H,17,20,25)
• InChIKey: GOJGSCSSQVDFEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.775087
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.0831406
• LogD (pH = 7.4): 1.0831758
• Log P: 1.0833561
• 摩尔折射率: 101.882 cm^3
• 极化性: 33.460052 Å^3
• 极化表面积: 144.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.11
• 极化表面积: 144.74 Å^2
• 可自由旋转的化学键: 5