N-(1-{2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 513991
• 分子式: C24H24FN5O4
• 平均质量: 465.4768632
• 单一同位素质量: 465.18123249
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CCOc2ccccc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCNC(=O)C1c1cccc(c1)F)CCOc1ccccc1
• InChI: InChI=1S/C24H24FN5O4/c25-18-6-4-5-17(13-18)23-24(33)26-10-11-30(23)22(32)16-29-15-19(14-27-29)28-21(31)9-12-34-20-7-2-1-3-8-20/h1-8,13-15,23H,9-12,16H2,(H,26,33)(H,28,31)
• InChIKey: KYULFTRWIVMBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-(1-{2-[2-(3-fluorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.741823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3134311
• LogD (pH = 7.4): 1.3134296
• Log P: 1.3134485
• 摩尔折射率: 133.5949 cm^3
• 极化性: 46.199192 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.59
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8