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

• ChemBase编号: 840385
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC)cccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H31N5O2/c1-3-32-23-11-7-5-9-20(23)18-29-16-13-21(14-17-29)30-24(12-15-26-30)28-25(31)27-22-10-6-4-8-19(22)2/h4-12,15,21H,3,13-14,16-18H2,1-2H3,(H2,27,28,31)
• InChIKey: KNLBBVCJBOBCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5052099
• LogD (pH = 7.4): 3.2786918
• Log P: 4.0996437
• 摩尔折射率: 140.5262 cm^3
• 极化性: 48.376545 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 3.83
• LOG S: -6.32
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5