2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 847346
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H36N4O2/c1-6-27-19(4)22(18(3)24-27)16-25-10-11-26(21(15-25)9-12-28)14-20-7-8-23(29-5)17(2)13-20/h7-8,13,21,28H,6,9-12,14-16H2,1-5H3
• InChIKey: DYVCJFZJCBYAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3,5-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3,5-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): -0.21377893
• LogD (pH = 7.4): 1.561124
• Log P: 2.3872097
• 摩尔折射率: 130.9889 cm^3
• 极化性: 45.81212 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -2.84
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6