N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 580602
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C18H19N3O3/c1-9(2)13-8-15(21-20-13)18(23)19-14-7-12-10(3)6-17(22)24-16(12)5-11(14)4/h5-9H,1-4H3,(H,19,23)(H,20,21)
• InChIKey: UHQBGVBGFJOSRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 3.2871377
• 摩尔折射率: 93.7631 cm^3
• 极化性: 34.18392 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.442089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.287027
• LogD (pH = 7.4): 3.2833095

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.13
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2