3-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea

• ChemBase编号: 579316
• 分子式: C23H28FN5O2
• 平均质量: 425.4991232
• 单一同位素质量: 425.22270338
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H28FN5O2/c24-18-7-4-8-19(16-18)26-23(31)27-21-9-12-25-29(21)20-10-13-28(14-11-20)22(30)15-17-5-2-1-3-6-17/h4-5,7-9,12,16,20H,1-3,6,10-11,13-15H2,(H2,26,27,31)
• InChIKey: OFTLOFHFQOFRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-(2-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(1-cyclohexen-1-ylacetyl)-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): 2.9286716
• LogD (pH = 7.4): 2.9286847
• Log P: 2.9287329
• 摩尔折射率: 130.7755 cm^3
• 极化性: 44.03175 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -7.14
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5