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

• ChemBase编号: 783853
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-14(2)23-13-20-21-17(23)12-22(5)18(24)16-8-6-7-15(11-16)9-10-19(3,4)25/h6-8,11,13-14,25H,12H2,1-5H3
• InChIKey: AAYHDDLZMCPBGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3905487
• LogD (pH = 7.4): 1.3906595
• Log P: 1.3906611
• 摩尔折射率: 97.6093 cm^3
• 极化性: 36.539032 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.8
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6