3-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea

• ChemBase编号: 391315
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: c1(n(ncc1)C1CCN(Cc2c(F)cccc2F)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c(F)cccc1F)Nc1cccc(c1)F
• InChI: InChI=1S/C22H22F3N5O/c23-15-3-1-4-16(13-15)27-22(31)28-21-7-10-26-30(21)17-8-11-29(12-9-17)14-18-19(24)5-2-6-20(18)25/h1-7,10,13,17H,8-9,11-12,14H2,(H2,27,28,31)
• InChIKey: NDCNZIUXEOKUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-(2-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(2,6-difluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)urea

理论计算性质

Provided by Chembridge

• LOG S: -6.36
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.91

JChem

• 摩尔折射率: 124.9224 cm^3
• 极化性: 41.338722 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.341024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2278368
• LogD (pH = 7.4): 3.6449404
• Log P: 3.8151913