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

• ChemBase编号: 657734
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H28ClN5O2/c24-19-8-4-5-9-20(19)26-23(31)27-21-10-13-25-29(21)18-11-14-28(15-12-18)22(30)16-17-6-2-1-3-7-17/h4-6,8-10,13,18H,1-3,7,11-12,14-16H2,(H2,26,27,31)
• InChIKey: RNGUJOICGPZYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-(2-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-chlorophenyl)-N'-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.390013
• LogD (pH = 7.4): 3.3899229
• Log P: 3.3900757
• 摩尔折射率: 135.3639 cm^3
• 极化性: 46.24286 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: 2.82
• LOG S: -7.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5