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

• ChemBase编号: 411747
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C
• InChI: InChI=1S/C21H31N3O/c1-23(13-14-25-3)15-20-16-24(2)22-21(20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,16-17H,4-8,13-15H2,1-3H3
• InChIKey: SNQDHVFBXURDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5835238
• LogD (pH = 7.4): 3.337852
• Log P: 4.443592
• 摩尔折射率: 115.5034 cm^3
• 极化性: 41.56628 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.32
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6