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

• ChemBase编号: 628646
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)Cc1nonc1C)(C)C
• Canonical SMILES: O=C(Cc1nonc1C)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O2/c1-12-16(25-28-24-12)8-19(27)23-17-9-20(2,3)10-18-15(17)11-22-26(18)14-6-4-13(21)5-7-14/h4-7,11,17H,8-10H2,1-3H3,(H,23,27)
• InChIKey: OYNCRDVXZBQHPC-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]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.138874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4266639
• LogD (pH = 7.4): 2.426738
• Log P: 2.4267397
• 摩尔折射率: 103.1023 cm^3
• 极化性: 38.706238 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.57
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4