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

• ChemBase编号: 468650
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C25H31N5O/c1-18-8-9-19(2)21(16-18)17-29-14-11-22(12-15-29)30-24(10-13-26-30)28-25(31)27-23-7-5-4-6-20(23)3/h4-10,13,16,22H,11-12,14-15,17H2,1-3H3,(H2,27,28,31)
• InChIKey: HEHSCULRNIOGAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7092563
• LogD (pH = 7.4): 3.2860527
• Log P: 4.9273496
• 摩尔折射率: 139.3968 cm^3
• 极化性: 47.553665 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: 4.33
• LOG S: -6.76
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5