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

• ChemBase编号: 413342
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H33N5O2/c1-18-7-5-6-8-23(18)28-26(32)29-25-11-14-27-31(25)22-12-15-30(16-13-22)17-21-9-10-24(33-4)20(3)19(21)2/h5-11,14,22H,12-13,15-17H2,1-4H3,(H2,28,29,32)
• InChIKey: DKLZWKOLFRBIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7355493
• LogD (pH = 7.4): 3.4371498
• Log P: 4.7696786
• 摩尔折射率: 145.86 cm^3
• 极化性: 50.06488 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: 4.2
• LOG S: -6.65
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5