2-{5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 317596
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(c(cc1)C)C)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc(c(c1)C)C)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C20H23N5O2/c1-12-3-6-15(9-13(12)2)25-20(23-19(24-25)11-18(22)27)17(21)10-14-4-7-16(26)8-5-14/h3-9,17,26H,10-11,21H2,1-2H3,(H2,22,27)/t17-/m0/s1
• InChIKey: GMBFIXUVWOQQKK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.213577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.52571493
• LogD (pH = 7.4): 2.2512312
• Log P: 3.0708034
• 摩尔折射率: 105.3611 cm^3
• 极化性: 40.264217 Å^3
• 极化表面积: 120.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.14
• 极化表面积: 120.05 Å^2
• 可自由旋转的化学键: 6