2-hydroxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 635416
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1c(cc(n2nnnc2)cc1)O)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H18N8O2/c1-10(2)22-8-16-18-14(22)7-21(3)15(25)12-5-4-11(6-13(12)24)23-9-17-19-20-23/h4-6,8-10,24H,7H2,1-3H3
• InChIKey: WISVDLDSLFMFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 7.997209
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3693923
• LogD (pH = 7.4): 0.27379912
• Log P: 0.3708742
• 摩尔折射率: 95.0203 cm^3
• 极化性: 33.830338 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.0
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5