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

• ChemBase编号: 670648
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OCC)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C25H31N5O3/c1-3-33-21-10-8-19(9-11-21)18-29-16-13-20(14-17-29)30-24(12-15-26-30)28-25(31)27-22-6-4-5-7-23(22)32-2/h4-12,15,20H,3,13-14,16-18H2,1-2H3,(H2,27,28,31)
• InChIKey: BDOUINXVPXUZEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.723039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67021614
• LogD (pH = 7.4): 2.4386888
• Log P: 3.428551
• 摩尔折射率: 141.9482 cm^3
• 极化性: 49.13041 Å^3
• 极化表面积: 80.65 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: 6
• 质子供体: 2
• Log P: 3.84
• LOG S: -5.92
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5