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

• ChemBase编号: 447564
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(n(ncc1)C1CCN(Cc2c(F)cccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN5O2/c1-31-21-9-5-4-8-20(21)26-23(30)27-22-10-13-25-29(22)18-11-14-28(15-12-18)16-17-6-2-3-7-19(17)24/h2-10,13,18H,11-12,14-16H2,1H3,(H2,26,27,30)
• InChIKey: AGGDJJWJJPBCMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0482527
• LogD (pH = 7.4): 2.789233
• Log P: 3.372116
• 摩尔折射率: 130.9528 cm^3
• 极化性: 44.438507 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: 3.53
• LOG S: -5.62
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5