2-{3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 639583
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nc(nn1CCO)Cc1cc(c(cc1)OC)OC)[C@@H](NC)C
• Canonical SMILES: OCCn1nc(nc1[C@@H](NC)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H24N4O3/c1-11(17-2)16-18-15(19-20(16)7-8-21)10-12-5-6-13(22-3)14(9-12)23-4/h5-6,9,11,17,21H,7-8,10H2,1-4H3/t11-/m0/s1
• InChIKey: KYXMDFCNIWTVJC-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-(3,4-dimethoxybenzyl)-5-[(1S)-1-(methylamino)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0210613
• LogD (pH = 7.4): 0.66793364
• Log P: 1.122067
• 摩尔折射率: 99.7694 cm^3
• 极化性: 33.93125 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.84
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8