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

• ChemBase编号: 501732
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H31N5O2/c1-18-8-9-20(16-19(18)2)17-29-14-11-21(12-15-29)30-24(10-13-26-30)28-25(31)27-22-6-4-5-7-23(22)32-3/h4-10,13,16,21H,11-12,14-15,17H2,1-3H3,(H2,27,28,31)
• InChIKey: YDCFBCUSPBTQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.726189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1789972
• LogD (pH = 7.4): 2.8596313
• Log P: 4.1593695
• 摩尔折射率: 140.8188 cm^3
• 极化性: 48.299786 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: 4.34
• LOG S: -6.39
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5