{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(ethyl)(2-methoxyethyl)amine

• ChemBase编号: 587947
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCOC)CC
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CC
• InChI: InChI=1S/C22H33N3O/c1-4-25(14-15-26-3)17-21-16-24(2)23-22(21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-13,16,18H,4-9,14-15,17H2,1-3H3
• InChIKey: WJZWMCKPNJLOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(ethyl)(2-methoxyethyl)amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(ethyl)(2-methoxyethyl)amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-ethyl-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7448162
• LogD (pH = 7.4): 3.4365668
• Log P: 4.8004
• 摩尔折射率: 120.252 cm^3
• 极化性: 43.412857 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.27
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8