1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 525172
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)C(=O)c1ccco1)c1cccc(c1)C
• InChI: InChI=1S/C26H25FN4O2/c1-19-5-2-8-23(15-19)31-18-21(25(28-31)20-6-3-7-22(27)16-20)17-29-10-12-30(13-11-29)26(32)24-9-4-14-33-24/h2-9,14-16,18H,10-13,17H2,1H3
• InChIKey: JHKNBUGGXWGMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6646848
• LogD (pH = 7.4): 4.6298127
• Log P: 4.678095
• 摩尔折射率: 126.3669 cm^3
• 极化性: 49.068966 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -6.05
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5