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

• ChemBase编号: 510943
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H31N5O2/c1-32-23-12-6-5-11-22(23)27-25(31)28-24-13-16-26-30(24)21-14-18-29(19-15-21)17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-13,16,21H,7,10,14-15,17-19H2,1H3,(H2,27,28,31)
• InChIKey: DEDAXGGLYIRKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-{2-[1-(3-phenylpropyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methoxyphenyl)-N'-{1-[1-(3-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 10.734873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6645204
• LogD (pH = 7.4): 2.1398628
• Log P: 3.8240113
• 摩尔折射率: 140.0924 cm^3
• 极化性: 48.381443 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: 3.91
• LOG S: -6.41
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7