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

• ChemBase编号: 427110
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CNC(=O)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CNC(=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-12(25)21-11-18(26)23-16-8-19(2,3)9-17-15(16)10-22-24(17)14-6-4-13(20)5-7-14/h4-7,10,16H,8-9,11H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: BAJFEMRPHRMKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-acetamido-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: N~2~-acetyl-N~1~-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.699362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3809749
• LogD (pH = 7.4): 1.381048
• Log P: 1.3810508
• 摩尔折射率: 96.5938 cm^3
• 极化性: 37.10327 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.37
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4