2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 752686
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H32N4O2/c1-16-11-18(5-6-21(16)27-4)12-25-9-8-24(15-20(25)7-10-26)14-19-13-23(3)22-17(19)2/h5-6,11,13,20,26H,7-10,12,14-15H2,1-4H3
• InChIKey: MXGDRGRGYFYEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6991612
• LogD (pH = 7.4): 1.0715963
• Log P: 1.8308405
• 摩尔折射率: 121.0906 cm^3
• 极化性: 42.205856 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.15
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6