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

• ChemBase编号: 438873
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)23-13-20-21-17(23)12-22(5)18(24)16-8-6-15(7-9-16)10-11-19(3,4)25/h6-9,13-14,25H,10-12H2,1-5H3
• InChIKey: UREZXCHTAMRDSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6499346
• LogD (pH = 7.4): 1.6500455
• Log P: 1.650047
• 摩尔折射率: 101.3334 cm^3
• 极化性: 37.566555 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.55
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7