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

• ChemBase编号: 691551
• 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(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H36N4O2/c1-5-27-19(4)23(18(3)24-27)17-25-12-13-26(21(16-25)11-14-28)15-20-7-9-22(10-8-20)29-6-2/h7-10,21,28H,5-6,11-17H2,1-4H3
• InChIKey: NCKDKBCBGLUHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.31783056
• LogD (pH = 7.4): 1.4546368
• Log P: 2.2305963
• 摩尔折射率: 130.6963 cm^3
• 极化性: 45.888947 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.79
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6