3-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 656004
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C21H24FN5O2/c22-16-6-3-7-17(14-16)24-21(29)25-19-8-11-23-27(19)18-9-12-26(13-10-18)20(28)15-4-1-2-5-15/h3-4,6-8,11,14,18H,1-2,5,9-10,12-13H2,(H2,24,25,29)
• InChIKey: FSNBWHXZKSJDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5514677
• LogD (pH = 7.4): 2.5514817
• Log P: 2.55153
• 摩尔折射率: 121.6253 cm^3
• 极化性: 40.363995 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -6.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4