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

• ChemBase编号: 724274
• 分子式: C14H17N9O2
• 平均质量: 343.34388
• 单一同位素质量: 343.15052083
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C14H17N9O2/c1-2-3-22-9-18-21-12(22)5-17-13(24)10-4-16-11(20-14(10)25)6-23-8-15-7-19-23/h4,7-9H,2-3,5-6H2,1H3,(H,17,24)(H,16,20,25)
• InChIKey: DDUIUITUNJQZPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.769338
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.46102348
• LogD (pH = 7.4): -0.46087366
• Log P: -0.4606895
• 摩尔折射率: 102.4725 cm^3
• 极化性: 32.25358 Å^3
• 极化表面积: 136.53 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: -1.14
• LOG S: -2.04
• 极化表面积: 136.53 Å^2
• 可自由旋转的化学键: 7