3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-(oxan-4-yl)urea

• ChemBase编号: 429720
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NC1CCOCC1
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)NC1CCOCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-12-16(14-6-4-5-7-15(14)24-3)17(22(2)21-12)20-18(23)19-13-8-10-25-11-9-13/h4-7,13H,8-11H2,1-3H3,(H2,19,20,23)
• InChIKey: ISVKCMRMJFHHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-1-(oxan-4-yl)urea
• 别名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.999776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2000695
• LogD (pH = 7.4): 1.2003436
• Log P: 1.2003481
• 摩尔折射率: 107.3175 cm^3
• 极化性: 37.477764 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4