3-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)butan-1-ol

• ChemBase编号: 586021
• 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(C(CCO)C)C
• Canonical SMILES: OCCC(N(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C)C
• InChI: InChI=1S/C22H33N3O/c1-17(13-14-26)24(2)15-21-16-25(3)23-22(21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-12,16-18,26H,4-8,13-15H2,1-3H3
• InChIKey: AEBYKSLEJXVUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)butan-1-ol
• IUPAC传统名: 3-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)butan-1-ol
• 别名: 3-[{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-butanol

理论计算性质

JChem

• Acid pKa: 15.924632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0502813
• LogD (pH = 7.4): 2.6181571
• Log P: 4.2770004
• 摩尔折射率: 120.0364 cm^3
• 极化性: 43.3372 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.33
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7