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

• ChemBase编号: 357251
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C26H26N4O3/c1-28-18-21(19-29-13-15-30(16-14-29)26(31)24-8-5-17-32-24)25(27-28)20-9-11-23(12-10-20)33-22-6-3-2-4-7-22/h2-12,17-18H,13-16,19H2,1H3
• InChIKey: JFXMPFFGACFIBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.858717
• LogD (pH = 7.4): 3.8169277
• Log P: 3.8643005
• 摩尔折射率: 137.8918 cm^3
• 极化性: 49.47449 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.34
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6