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

• ChemBase编号: 851133
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1noc(c1)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1noc(c1)C
• InChI: InChI=1S/C20H21FN4O2/c1-12-8-16(24-27-12)19(26)23-17-9-20(2,3)10-18-15(17)11-22-25(18)14-6-4-13(21)5-7-14/h4-8,11,17H,9-10H2,1-3H3,(H,23,26)
• InChIKey: TZXBUJBONZMUDX-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-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.433823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2903895
• LogD (pH = 7.4): 3.290461
• Log P: 3.2904656
• 摩尔折射率: 100.6805 cm^3
• 极化性: 37.515255 Å^3
• 极化表面积: 72.95 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: 4.06
• LOG S: -6.4
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3