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

• ChemBase编号: 836478
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: n1(c2c(cn1)C(NC(=O)C1=CC(=O)CC(O1)(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H21F2N3O3/c1-21(2)10-15(27)9-19(29-21)20(28)25-17-4-3-5-18-16(17)11-24-26(18)14-7-12(22)6-13(23)8-14/h6-9,11,17H,3-5,10H2,1-2H3,(H,25,28)
• InChIKey: RXEOTUQRXZHADC-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]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.03702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7836092
• LogD (pH = 7.4): 2.78368
• Log P: 2.78369
• 摩尔折射率: 104.4133 cm^3
• 极化性: 39.10783 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: 3.01
• LOG S: -5.86
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3