N-cyclohexyl-3-[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-N-methylpropanamide

• ChemBase编号: 574573
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(n(nc1CCOC)CC)CCC(=O)N(C1CCCCC1)C
• Canonical SMILES: COCCc1nn(c(n1)CCC(=O)N(C1CCCCC1)C)CC
• InChI: InChI=1S/C17H30N4O2/c1-4-21-16(18-15(19-21)12-13-23-3)10-11-17(22)20(2)14-8-6-5-7-9-14/h14H,4-13H2,1-3H3
• InChIKey: ZUAPARGWAWABRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-N-methylpropanamide
• IUPAC传统名: N-cyclohexyl-3-[2-ethyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-methylpropanamide
• 别名: N-cyclohexyl-3-[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.875094
• LogD (pH = 7.4): 1.8751519
• Log P: 1.8751526
• 摩尔折射率: 102.6251 cm^3
• 极化性: 34.901512 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.91
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8