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

• ChemBase编号: 705301
• 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(C(CO)C)C
• Canonical SMILES: OCC(N(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C)C
• InChI: InChI=1S/C21H31N3O/c1-16(15-25)23(2)13-20-14-24(3)22-21(20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,14,16-17,25H,4-8,13,15H2,1-3H3
• InChIKey: MYIWPIFYWJSVJZ-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}(methyl)amino)propan-1-ol
• IUPAC传统名: 2-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)propan-1-ol
• 别名: 2-[{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.121494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1119474
• LogD (pH = 7.4): 2.7771063
• Log P: 4.2170405
• 摩尔折射率: 115.171 cm^3
• 极化性: 41.490677 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.48
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6