1-[1-(methoxymethyl)cyclopentyl]-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 768807
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-8-4-5-9-16(14)23-17(12-15(2)22-23)20-18(24)21-19(13-25-3)10-6-7-11-19/h4-5,8-9,12H,6-7,10-11,13H2,1-3H3,(H2,20,21,24)
• InChIKey: MLYYRNRXHBWLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclopentyl]-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[1-(methoxymethyl)cyclopentyl]-3-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.9792185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1522543
• LogD (pH = 7.4): 3.152479
• Log P: 3.1524827
• 摩尔折射率: 99.0884 cm^3
• 极化性: 37.958214 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 3.74
• LOG S: -4.89
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5