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

• ChemBase编号: 439338
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1[nH]c(cc1CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H34N4O3/c1-16(2)22-11-18(23-24-22)14-25-6-7-26(19(15-25)5-8-27)13-17-9-20(28-3)12-21(10-17)29-4/h9-12,16,19,27H,5-8,13-15H2,1-4H3,(H,23,24)
• InChIKey: AGGBGYLNJLAMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.176841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20420937
• LogD (pH = 7.4): 1.7855041
• Log P: 2.07323
• 摩尔折射率: 116.3282 cm^3
• 极化性: 44.880672 Å^3
• 极化表面积: 73.85 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: 2
• Log P: 3.08
• LOG S: -2.12
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 6