1-cyclopentyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(2-methoxyphenyl)methyl]urea

• ChemBase编号: 681280
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(Cc1c(OC)cccc1)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)Nc1cn(nc1C)C)C1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-14-17(13-22(2)21-14)20-19(24)23(16-9-5-6-10-16)12-15-8-4-7-11-18(15)25-3/h4,7-8,11,13,16H,5-6,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: UEBWNUIRACBZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(2-methoxyphenyl)methyl]urea
• IUPAC传统名: 1-cyclopentyl-3-(1,3-dimethylpyrazol-4-yl)-1-[(2-methoxyphenyl)methyl]urea
• 别名: N-cyclopentyl-N'-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 11.18075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8052568
• LogD (pH = 7.4): 2.8054254
• Log P: 2.8054967
• 摩尔折射率: 110.375 cm^3
• 极化性: 37.265854 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5