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

• ChemBase编号: 706123
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCc1c(onc1C)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCc1c(C)noc1C
• InChI: InChI=1S/C23H27FN4O2/c1-14-18(15(2)30-27-14)9-10-22(29)26-20-11-23(3,4)12-21-19(20)13-25-28(21)17-7-5-16(24)6-8-17/h5-8,13,20H,9-12H2,1-4H3,(H,26,29)
• InChIKey: XPJNRIYLAFECEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4605896
• LogD (pH = 7.4): 3.4607177
• Log P: 3.4607193
• 摩尔折射率: 114.2964 cm^3
• 极化性: 43.143772 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.82
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5