3-(1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 489933
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC)cccc2OC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)OC
• InChI: InChI=1S/C25H31N5O3/c1-18-7-4-5-8-21(18)27-25(31)28-24-11-14-26-30(24)19-12-15-29(16-13-19)17-20-22(32-2)9-6-10-23(20)33-3/h4-11,14,19H,12-13,15-17H2,1-3H3,(H2,27,28,31)
• InChIKey: KNAWENBYPNOVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC传统名: 3-(2-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(2,6-dimethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.7075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3488213
• LogD (pH = 7.4): 3.0695136
• Log P: 3.5851643
• 摩尔折射率: 142.2408 cm^3
• 极化性: 49.05333 Å^3
• 极化表面积: 80.65 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: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.98
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5