2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol

• ChemBase编号: 543015
• 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(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C22H33N3O/c1-17(2)25(13-14-26)16-21-15-24(3)23-22(21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-12,15,17-18,26H,4-8,13-14,16H2,1-3H3
• InChIKey: LZNGBJFEOSUFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(isopropyl)amino)ethanol
• 别名: 2-[{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(isopropyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3263495
• LogD (pH = 7.4): 2.8710055
• Log P: 4.5738487
• 摩尔折射率: 119.9196 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: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.28
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6