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

• ChemBase编号: 473050
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(n(nc1C1CCOCC1)CC1CCCCC1)[C@@H](NC)C
• Canonical SMILES: CN[C@H](c1nc(nn1CC1CCCCC1)C1CCOCC1)C
• InChI: InChI=1S/C17H30N4O/c1-13(18-2)17-19-16(15-8-10-22-11-9-15)20-21(17)12-14-6-4-3-5-7-14/h13-15,18H,3-12H2,1-2H3/t13-/m0/s1
• InChIKey: GHMTWEUNIKTFMU-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57249177
• LogD (pH = 7.4): 2.2623637
• Log P: 2.7184918
• 摩尔折射率: 100.3245 cm^3
• 极化性: 34.47494 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 2.24
• LOG S: -2.34
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5