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

• ChemBase编号: 758090
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnn(c1C)CC
• InChI: InChI=1S/C21H31FN4O2/c1-4-26-16(2)18(12-23-26)13-24-8-9-25(19(15-24)7-10-27)14-17-5-6-20(28-3)11-21(17)22/h5-6,11-12,19,27H,4,7-10,13-15H2,1-3H3
• InChIKey: FOIRQHXIJTZWLE-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-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(2-fluoro-4-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): -0.1702549
• LogD (pH = 7.4): 1.4926947
• Log P: 1.88512
• 摩尔折射率: 121.5726 cm^3
• 极化性: 41.94367 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: 2.84
• LOG S: -1.62
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6