2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 523804
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(ncnc1)c1ccc(CNC(=O)CC2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H20N4O/c25-20(11-17-8-7-16-3-1-2-4-19(16)17)22-12-15-5-9-18(10-6-15)24-14-21-13-23-24/h1-6,9-10,13-14,17H,7-8,11-12H2,(H,22,25)
• InChIKey: XUTWVZOKEZWQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.413379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.932685
• LogD (pH = 7.4): 2.9327815
• Log P: 2.932783
• 摩尔折射率: 98.6215 cm^3
• 极化性: 37.569622 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5