1-(2-methylphenyl)-3-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 488957
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H31N5O2/c1-3-18-33-24-11-7-5-9-21(24)19-30-16-13-22(14-17-30)31-25(12-15-27-31)29-26(32)28-23-10-6-4-8-20(23)2/h3-12,15,22H,1,13-14,16-19H2,2H3,(H2,28,29,32)
• InChIKey: XSEOLWXHTMRSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-methylphenyl)-3-[2-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.858622
• LogD (pH = 7.4): 3.6325924
• Log P: 4.4740853
• 摩尔折射率: 144.9403 cm^3
• 极化性: 49.978905 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -6.31
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8