[(1S)-1-[1-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl](methyl)amine

• ChemBase编号: 747815
• 分子式: C13H17ClN4
• 平均质量: 264.75388
• 单一同位素质量: 264.11417424
• SMILES: n1(c(nc(n1)C)[C@@H](NC)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: CN[C@H](c1nc(nn1c1cccc(c1C)Cl)C)C
• InChI: InChI=1S/C13H17ClN4/c1-8-11(14)6-5-7-12(8)18-13(9(2)15-4)16-10(3)17-18/h5-7,9,15H,1-4H3/t9-/m0/s1
• InChIKey: ZAMDCDAKGSVQME-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: [(1S)-1-[1-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl](methyl)amine
• IUPAC传统名: [(1S)-1-[2-(3-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl](methyl)amine
• 别名: (1S)-1-[1-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86151904
• LogD (pH = 7.4): 2.5802543
• Log P: 3.1156337
• 摩尔折射率: 75.1331 cm^3
• 极化性: 28.957943 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.46
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3