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

• ChemBase编号: 850128
• 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)c1c(nco1)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ocnc1C
• InChI: InChI=1S/C20H21FN4O2/c1-12-18(27-11-22-12)19(26)24-16-8-20(2,3)9-17-15(16)10-23-25(17)14-6-4-13(21)5-7-14/h4-7,10-11,16H,8-9H2,1-3H3,(H,24,26)
• InChIKey: NJMDAMABFBXXQO-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]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.097413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3336952
• LogD (pH = 7.4): 2.3337624
• Log P: 2.3337712
• 摩尔折射率: 99.6392 cm^3
• 极化性: 37.511765 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: 3.36
• LOG S: -5.86
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3