[1-(2,3-dihydro-1H-inden-2-yl)-5-[(methylamino)methyl]-1H-1,2,4-triazol-3-yl](phenyl)methanol

• ChemBase编号: 603459
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nn(c(n1)CNC)C1Cc2c(C1)cccc2)C(c1ccccc1)O
• Canonical SMILES: CNCc1nc(nn1C1Cc2c(C1)cccc2)C(c1ccccc1)O
• InChI: InChI=1S/C20H22N4O/c1-21-13-18-22-20(19(25)14-7-3-2-4-8-14)23-24(18)17-11-15-9-5-6-10-16(15)12-17/h2-10,17,19,21,25H,11-13H2,1H3
• InChIKey: CDIJGRVJLHFSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0381901
• LogD (pH = 7.4): 2.6874552
• Log P: 3.066409
• 摩尔折射率: 109.7424 cm^3
• 极化性: 37.663868 Å^3
• 极化表面积: 62.97 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: 2.61
• LOG S: -2.86
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5