{5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase编号: 415489
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc(nn1Cc1c(C)cccc1)C(c1ccccc1)O)[C@@H]1[C@@H]2[C@H]1CNC2
• Canonical SMILES: Cc1ccccc1Cn1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)C(c1ccccc1)O
• InChI: InChI=1S/C22H24N4O/c1-14-7-5-6-10-16(14)13-26-22(19-17-11-23-12-18(17)19)24-21(25-26)20(27)15-8-3-2-4-9-15/h2-10,17-20,23,27H,11-13H2,1H3/t17-,18+,19+,20?
• InChIKey: DEVJRIAIDRGVLU-PMQUEXKOSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC传统名: {5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}(phenyl)methanol
• 别名: [5-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-1-(2-methylbenzyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.405355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1795655
• LogD (pH = 7.4): 0.11946629
• Log P: 3.0129905
• 摩尔折射率: 117.2851 cm^3
• 极化性: 40.62006 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: 2.53
• LOG S: -2.98
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5