2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(4-fluorophenyl)(hydroxy)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 705986
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2)C(c1ccc(cc1)F)O
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(c1ccc(cc1)F)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19FN4O2/c21-15-7-5-12(6-8-15)19(27)20-23-18(11-17(22)26)24-25(20)16-9-13-3-1-2-4-14(13)10-16/h1-8,16,19,27H,9-11H2,(H2,22,26)
• InChIKey: MBGWRYLOADRHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(4-fluorophenyl)(hydroxy)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(4-fluorophenyl)(hydroxy)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-2-yl)-5-[(4-fluorophenyl)(hydroxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.651277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7715137
• LogD (pH = 7.4): 2.7715151
• Log P: 2.7715178
• 摩尔折射率: 109.9908 cm^3
• 极化性: 37.03555 Å^3
• 极化表面积: 94.03 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5