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

• ChemBase编号: 830045
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)Cc1sc(nc1C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N4OS/c1-13-8-9-17(10-14(13)2)26-20-7-5-6-19(18(20)12-23-26)25-22(27)11-21-15(3)24-16(4)28-21/h8-10,12,19H,5-7,11H2,1-4H3,(H,25,27)
• InChIKey: XWKXQIUOJOAXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: N-[1-(3,4-dimethylphenyl)-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: 14.250903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6614544
• LogD (pH = 7.4): 3.6633909
• Log P: 3.6634157
• 摩尔折射率: 113.3792 cm^3
• 极化性: 43.259914 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: 3.98
• LOG S: -6.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4