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

• ChemBase编号: 562201
• 分子式: C21H28ClN5O2
• 平均质量: 417.93232
• 单一同位素质量: 417.19315284
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC(CC)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCC(CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C21H28ClN5O2/c1-3-15(2)14-20(28)26-12-9-16(10-13-26)27-19(8-11-23-27)25-21(29)24-18-7-5-4-6-17(18)22/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3,(H2,24,25,29)
• InChIKey: QWDLZXFTQDYZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-{1-[1-(3-methylpentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-{2-[1-(3-methylpentanoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-chlorophenyl)-N'-{1-[1-(3-methylpentanoyl)-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): 3.3701813
• LogD (pH = 7.4): 3.370091
• Log P: 3.3702435
• 摩尔折射率: 127.1141 cm^3
• 极化性: 43.53646 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -6.72
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5