2-[1-(3-chloro-2-methylphenyl)-5-[(1S)-1-hydroxy-2-phenylethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 434457
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1(c(nc(n1)CC(=O)N)[C@H](Cc1ccccc1)O)c1c(c(Cl)ccc1)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1cccc(c1C)Cl)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C19H19ClN4O2/c1-12-14(20)8-5-9-15(12)24-19(22-18(23-24)11-17(21)26)16(25)10-13-6-3-2-4-7-13/h2-9,16,25H,10-11H2,1H3,(H2,21,26)/t16-/m0/s1
• InChIKey: CJXQQDJJWVYDKD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-chloro-2-methylphenyl)-5-[(1S)-1-hydroxy-2-phenylethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-chloro-2-methylphenyl)-5-[(1S)-1-hydroxy-2-phenylethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(3-chloro-2-methylphenyl)-5-[(1S)-1-hydroxy-2-phenylethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.254412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.521677
• LogD (pH = 7.4): 3.5216787
• Log P: 3.5216794
• 摩尔折射率: 101.4863 cm^3
• 极化性: 38.86232 Å^3
• 极化表面积: 94.03 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6