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

• ChemBase编号: 505344
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C24H28FN5O2/c1-17-5-3-4-6-22(17)27-24(31)28-23-9-12-26-30(23)19-10-13-29(14-11-19)16-18-7-8-20(32-2)15-21(18)25/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3,(H2,27,28,31)
• InChIKey: ZDKMOYUMWFJQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8511107
• LogD (pH = 7.4): 3.5058997
• Log P: 3.8855376
• 摩尔折射率: 135.994 cm^3
• 极化性: 46.199062 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -6.05
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5