N-(1-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide

• ChemBase编号: 359656
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCN(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: O=C(C1COCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H26FN5O3/c26-22-3-1-2-4-23(22)29-10-12-30(13-11-29)25(33)18-5-7-21(8-6-18)31-16-20(15-27-31)28-24(32)19-9-14-34-17-19/h1-8,15-16,19H,9-14,17H2,(H,28,32)
• InChIKey: NZMTVVXTOVFQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)oxolane-3-carboxamide
• 别名: N-[1-(4-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.608044
• LogD (pH = 7.4): 2.6080294
• Log P: 2.6080534
• 摩尔折射率: 128.9152 cm^3
• 极化性: 47.6675 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 2.06
• LOG S: -6.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5