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

• ChemBase编号: 414461
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: c12c(C(NC(=O)Cc3sc(nc3C)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C22H25FN4OS/c1-13-20(29-14(2)25-13)9-21(28)26-18-10-22(3,4)11-19-17(18)12-24-27(19)16-7-5-6-15(23)8-16/h5-8,12,18H,9-11H2,1-4H3,(H,26,28)
• InChIKey: FQOYVRDPLIRKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.95

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.551312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.364385
• LogD (pH = 7.4): 3.366316
• Log P: 3.366341
• 摩尔折射率: 112.5369 cm^3
• 极化性: 43.089664 Å^3
• 极化表面积: 59.81 Å^2