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

• ChemBase编号: 688268
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1cc(=O)[nH][nH]1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H20FN5O2/c1-19(2)8-15(22-18(27)14-7-17(26)24-23-14)13-10-21-25(16(13)9-19)12-5-3-11(20)4-6-12/h3-7,10,15H,8-9H2,1-2H3,(H,22,27)(H2,23,24,26)
• InChIKey: DNNCQYIESBAHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9570217
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9600176
• LogD (pH = 7.4): 0.32987314
• Log P: 1.5304768
• 摩尔折射率: 110.0935 cm^3
• 极化性: 37.289623 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3