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

• ChemBase编号: 419326
• 分子式: C24H26ClN5O2
• 平均质量: 451.94854
• 单一同位素质量: 451.17750278
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN5O2/c1-17(31)19-6-4-5-18(15-19)16-29-13-10-20(11-14-29)30-23(9-12-26-30)28-24(32)27-22-8-3-2-7-21(22)25/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H2,27,28,32)
• InChIKey: GROAEFDALKDZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5176066
• LogD (pH = 7.4): 3.1709883
• Log P: 3.5487776
• 摩尔折射率: 139.4808 cm^3
• 极化性: 47.87066 Å^3
• 极化表面积: 79.26 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: 3.08
• LOG S: -6.34
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6