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

• ChemBase编号: 481649
• 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(OCC)ccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C25H31N5O3/c1-3-33-21-8-6-7-19(17-21)18-29-15-12-20(13-16-29)30-24(11-14-26-30)28-25(31)27-22-9-4-5-10-23(22)32-2/h4-11,14,17,20H,3,12-13,15-16,18H2,1-2H3,(H2,27,28,31)
• InChIKey: KOOUJYGKVCQELA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.722994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6789627
• LogD (pH = 7.4): 2.448226
• Log P: 3.428551
• 摩尔折射率: 141.9482 cm^3
• 极化性: 49.13044 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