methyl 2-(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 716567
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O4/c1-14-6-7-19(31-14)21-15(13-27(25-21)17-5-3-4-16(23)10-17)12-26-9-8-24-22(29)18(26)11-20(28)30-2/h3-7,10,13,18H,8-9,11-12H2,1-2H3,(H,24,29)
• InChIKey: ZMNUOEGGFZEXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.314853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.863419
• LogD (pH = 7.4): 2.2248247
• Log P: 2.232085
• 摩尔折射率: 111.6165 cm^3
• 极化性: 44.171425 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.95
• LOG S: -2.63
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6