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

• ChemBase编号: 722783
• 分子式: C22H30ClN5O
• 平均质量: 415.9595
• 单一同位素质量: 415.21388829
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C22H30ClN5O/c1-16(2)8-9-17(3)27-14-11-18(12-15-27)28-21(10-13-24-28)26-22(29)25-20-7-5-4-6-19(20)23/h4-7,10,13,17-18H,1,8-9,11-12,14-15H2,2-3H3,(H2,25,26,29)
• InChIKey: PUWKOELONDPDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.872686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9530442
• LogD (pH = 7.4): 2.0178118
• Log P: 4.1210494
• 摩尔折射率: 131.6849 cm^3
• 极化性: 45.345737 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7