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

• ChemBase编号: 744612
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C22H26FN5O2/c23-17-7-4-8-18(15-17)25-22(30)26-20-9-12-24-28(20)19-10-13-27(14-11-19)21(29)16-5-2-1-3-6-16/h4-5,7-9,12,15,19H,1-3,6,10-11,13-14H2,(H2,25,26,30)
• InChIKey: GNPAKPPRFZISKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(1-cyclohexen-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): 2.9960358
• LogD (pH = 7.4): 2.9960506
• Log P: 2.9960985
• 摩尔折射率: 126.2263 cm^3
• 极化性: 42.197388 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: 3.29
• LOG S: -7.33
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4