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

• ChemBase编号: 725797
• 分子式: C23H26ClN5O
• 平均质量: 423.93844
• 单一同位素质量: 423.18258816
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(Cl)cc1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)Cl)Nc1ccccc1C
• InChI: InChI=1S/C23H26ClN5O/c1-17-4-2-3-5-21(17)26-23(30)27-22-10-13-25-29(22)20-11-14-28(15-12-20)16-18-6-8-19(24)9-7-18/h2-10,13,20H,11-12,14-16H2,1H3,(H2,26,27,30)
• InChIKey: HUFYFKFRFSNPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.189432
• LogD (pH = 7.4): 3.9287593
• Log P: 4.5045514
• 摩尔折射率: 134.1192 cm^3
• 极化性: 45.878155 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.67
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5