1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 761916
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-6-24-14(5)16(13(4)23-24)10-21-20(26)22-17-9-15-11(2)8-19(25)27-18(15)7-12(17)3/h7-9H,6,10H2,1-5H3,(H2,21,22,26)
• InChIKey: AYKFEXQQCVCWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.952753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.562145
• LogD (pH = 7.4): 2.5640645
• Log P: 2.564089
• 摩尔折射率: 117.314 cm^3
• 极化性: 38.85843 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 4