[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine

• ChemBase编号: 535155
• 分子式: C14H26N4S
• 平均质量: 282.44804
• 单一同位素质量: 282.18781785
• SMILES: n1(c(nnc1)CNC(CSCC)C)C1CCCCC1
• Canonical SMILES: CCSCC(NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C14H26N4S/c1-3-19-10-12(2)15-9-14-17-16-11-18(14)13-7-5-4-6-8-13/h11-13,15H,3-10H2,1-2H3
• InChIKey: POHGTHVIJIKIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine
• IUPAC传统名: [(4-cyclohexyl-1,2,4-triazol-3-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(ethylthio)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.039766453
• LogD (pH = 7.4): 1.6625928
• Log P: 2.01076
• 摩尔折射率: 84.0574 cm^3
• 极化性: 32.13752 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.77
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7