ethyl 4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 619144
• 分子式: C21H29FN4O4
• 平均质量: 420.4777632
• 单一同位素质量: 420.21728365
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C21H29FN4O4/c1-3-30-21(28)20-16(11-23-24-20)12-25-7-8-26(17(14-25)6-9-27)13-15-4-5-18(29-2)10-19(15)22/h4-5,10-11,17,27H,3,6-9,12-14H2,1-2H3,(H,23,24)
• InChIKey: PNVKSTOADUXIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31257096
• LogD (pH = 7.4): 1.6242994
• Log P: 1.75121
• 摩尔折射率: 112.8602 cm^3
• 极化性: 42.907177 Å^3
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.62
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 7