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

• ChemBase编号: 469946
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H17N7O3/c1-2-3-10-4-11(25-21-10)5-18-14(23)12-6-17-13(20-15(12)24)7-22-9-16-8-19-22/h4,6,8-9H,2-3,5,7H2,1H3,(H,18,23)(H,17,20,24)
• InChIKey: ZRGJLKRODSHOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.764849
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1703672
• LogD (pH = 7.4): 1.1704015
• Log P: 1.1705859
• 摩尔折射率: 100.9441 cm^3
• 极化性: 32.29669 Å^3
• 极化表面积: 131.85 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: 2
• Log P: -0.05
• LOG S: -2.97
• 极化表面积: 131.85 Å^2
• 可自由旋转的化学键: 7