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

• ChemBase编号: 455562
• 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)c1cocc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cocc1
• InChI: InChI=1S/C20H20FN3O2/c1-20(2)9-17(23-19(25)13-7-8-26-12-13)16-11-22-24(18(16)10-20)15-5-3-14(21)4-6-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,23,25)
• InChIKey: GQKKIUVPDBMHFO-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-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]furan-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.029364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.480678
• LogD (pH = 7.4): 3.480753
• Log P: 3.4807541
• 摩尔折射率: 96.9742 cm^3
• 极化性: 36.606075 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: -5.84
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3