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

• ChemBase编号: 482782
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C23H33N5O/c1-17(2)9-10-19(4)27-15-12-20(13-16-27)28-22(11-14-24-28)26-23(29)25-21-8-6-5-7-18(21)3/h5-8,11,14,19-20H,1,9-10,12-13,15-16H2,2-4H3,(H2,25,26,29)
• InChIKey: RRLBTSUCQIDEMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.71287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86232775
• LogD (pH = 7.4): 1.9266739
• Log P: 4.30045
• 摩尔折射率: 131.9213 cm^3
• 极化性: 45.238644 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: 3.94
• LOG S: -6.2
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7