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

• ChemBase编号: 483380
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1occc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccco1
• InChI: InChI=1S/C20H20FN3O2/c1-20(2)10-16(23-19(25)18-4-3-9-26-18)15-12-22-24(17(15)11-20)14-7-5-13(21)6-8-14/h3-9,12,16H,10-11H2,1-2H3,(H,23,25)
• InChIKey: ISBHNBGDEJKYQG-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]furan-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]furan-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0157385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4006793
• LogD (pH = 7.4): 3.4007542
• Log P: 3.4007552
• 摩尔折射率: 96.8517 cm^3
• 极化性: 36.609478 Å^3
• 极化表面积: 60.06 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: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.05
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3