2-{1-[(4-ethoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 675247
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1(ncc(c1)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-4-28-22-7-5-19(6-8-22)15-25-11-10-24(17-21(25)9-12-27)14-20-13-23-26(16-20)18(2)3/h5-8,13,16,18,21,27H,4,9-12,14-15,17H2,1-3H3
• InChIKey: BBDLPJSUXWPYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-isopropylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(1-isopropyl-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): -0.056851804
• LogD (pH = 7.4): 1.6938838
• Log P: 2.3162398
• 摩尔折射率: 125.3739 cm^3
• 极化性: 44.206158 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: 3.18
• LOG S: -2.45
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6