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

• ChemBase编号: 527069
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H31N5O3/c1-18-6-4-5-7-21(18)27-25(31)28-24-10-13-26-30(24)20-11-14-29(15-12-20)17-19-8-9-22(32-2)23(16-19)33-3/h4-10,13,16,20H,11-12,14-15,17H2,1-3H3,(H2,27,28,31)
• InChIKey: WIJUIHUJHYIFTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0876666
• LogD (pH = 7.4): 2.855019
• Log P: 3.5851643
• 摩尔折射率: 142.2408 cm^3
• 极化性: 49.054382 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: 3.04
• LOG S: -5.81
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5