N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 863512
• 分子式: C23H17F2N3O3
• 平均质量: 421.3961864
• 单一同位素质量: 421.12379786
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(=O)c3c(o1)cccc3)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C23H17F2N3O3/c24-13-8-14(25)10-15(9-13)28-19-6-3-5-18(17(19)12-26-28)27-23(30)22-11-20(29)16-4-1-2-7-21(16)31-22/h1-2,4,7-12,18H,3,5-6H2,(H,27,30)
• InChIKey: RZDFBKPZCKGVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-oxochromene-2-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5623417
• LogD (pH = 7.4): 3.5623999
• Log P: 3.5624225
• 摩尔折射率: 110.9327 cm^3
• 极化性: 41.268135 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.76
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3