N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 544837
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(=O)oc2c(c1)cccc2)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H21N3O3/c1-14-8-4-6-10-20(14)26-16(3)19(13-24-26)15(2)25-22(27)18-12-17-9-5-7-11-21(17)29-23(18)28/h4-13,15H,1-3H3,(H,25,27)
• InChIKey: JTPYYBQNQLQCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-oxochromene-3-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7270918
• LogD (pH = 7.4): 3.7271838
• Log P: 3.7271855
• 摩尔折射率: 111.9258 cm^3
• 极化性: 42.624023 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.96
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4