1-(3-methoxy-4-methylphenyl)-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea

• ChemBase编号: 473817
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1[nH]c(cc1C)CC(NC(=O)Nc1cc(c(cc1)C)OC)C
• Canonical SMILES: COc1cc(ccc1C)NC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H22N4O2/c1-10-5-6-13(9-15(10)22-4)18-16(21)17-11(2)7-14-8-12(3)19-20-14/h5-6,8-9,11H,7H2,1-4H3,(H,19,20)(H2,17,18,21)
• InChIKey: SOQWIVRTENDBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)-3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]urea
• 别名: N-(3-methoxy-4-methylphenyl)-N'-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.514536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.012075
• LogD (pH = 7.4): 2.013383
• Log P: 2.0134
• 摩尔折射率: 88.052 cm^3
• 极化性: 32.4771 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 2.88
• LOG S: -3.87
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5