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

• ChemBase编号: 734902
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnn(c1C)CC
• InChI: InChI=1S/C21H32N4O2/c1-4-25-17(2)19(13-22-25)15-23-9-10-24(20(16-23)8-11-26)14-18-6-5-7-21(12-18)27-3/h5-7,12-13,20,26H,4,8-11,14-16H2,1-3H3
• InChIKey: HNQZIUYVLLDPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-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): -0.70049757
• LogD (pH = 7.4): 1.0610678
• Log P: 1.7424182
• 摩尔折射率: 121.3562 cm^3
• 极化性: 42.283978 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: 2.56
• LOG S: -1.75
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6