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

• ChemBase编号: 571756
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)F)F)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H25F2N5O2/c1-32-21-5-3-2-4-20(21)27-23(31)28-22-8-11-26-30(22)17-9-12-29(13-10-17)15-16-6-7-18(24)19(25)14-16/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H2,27,28,31)
• InChIKey: OCBOLCYYRFOZNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.598523
• LogD (pH = 7.4): 3.202394
• Log P: 3.5148182
• 摩尔折射率: 131.1692 cm^3
• 极化性: 44.1447 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: 3.61
• LOG S: -6.11
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5