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

• ChemBase编号: 598581
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(c2c(C(NC(=O)Cc3sc(nc3C)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H28N4OS/c1-14-8-6-7-9-19(14)27-20-12-23(4,5)11-18(17(20)13-24-27)26-22(28)10-21-15(2)25-16(3)29-21/h6-9,13,18H,10-12H2,1-5H3,(H,26,28)
• InChIKey: CMYQBYBVVIILIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7351046
• LogD (pH = 7.4): 3.7370358
• Log P: 3.7370605
• 摩尔折射率: 117.3617 cm^3
• 极化性: 45.180363 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.57
• LOG S: -6.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4