N-{[1-(2,3-dihydro-1H-inden-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 830459
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nn(c(n1)CNC(=O)C)c1cc2c(cc1)CCC2)C(c1ccccc1)O
• Canonical SMILES: CC(=O)NCc1nc(nn1c1ccc2c(c1)CCC2)C(c1ccccc1)O
• InChI: InChI=1S/C21H22N4O2/c1-14(26)22-13-19-23-21(20(27)16-6-3-2-4-7-16)24-25(19)18-11-10-15-8-5-9-17(15)12-18/h2-4,6-7,10-12,20,27H,5,8-9,13H2,1H3,(H,22,26)
• InChIKey: SVCHPTOJWXAKRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.340176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0601099
• LogD (pH = 7.4): 3.0601063
• Log P: 3.0601113
• 摩尔折射率: 104.4037 cm^3
• 极化性: 39.935337 Å^3
• 极化表面积: 80.04 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: 2.99
• LOG S: -4.4
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5