1-(2-chlorophenyl)-3-(1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 729785
• 分子式: C22H28ClN5O2
• 平均质量: 429.94302
• 单一同位素质量: 429.19315284
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC2(CC2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCC1(C)CC1)Nc1ccccc1Cl
• InChI: InChI=1S/C22H28ClN5O2/c1-22(11-12-22)10-6-20(29)27-14-8-16(9-15-27)28-19(7-13-24-28)26-21(30)25-18-5-3-2-4-17(18)23/h2-5,7,13,16H,6,8-12,14-15H2,1H3,(H2,25,26,30)
• InChIKey: QEKXLVWSCPPKCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.651978 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2065022
• LogD (pH = 7.4): 3.206412
• Log P: 3.206565
• 摩尔折射率: 129.787 cm^3

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.88