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

• ChemBase编号: 753531
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C22H30FN5O/c1-16(2)7-8-17(3)27-13-10-20(11-14-27)28-21(9-12-24-28)26-22(29)25-19-6-4-5-18(23)15-19/h4-6,9,12,15,17,20H,1,7-8,10-11,13-14H2,2-3H3,(H2,25,26,29)
• InChIKey: SFCOXOYGOUBOOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.353488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49162728
• LogD (pH = 7.4): 1.5560591
• Log P: 3.7496533
• 摩尔折射率: 127.0965 cm^3
• 极化性: 43.124275 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: 4.18
• LOG S: -6.13
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7