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

• ChemBase编号: 659050
• 分子式: C21H24N4OS2
• 平均质量: 412.57146
• 单一同位素质量: 412.13915341
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1nc(cs1)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CSc1scc(n1)C
• InChI: InChI=1S/C21H24N4OS2/c1-13-7-14(2)9-16(8-13)25-19-6-4-5-18(17(19)10-22-25)24-20(26)12-28-21-23-15(3)11-27-21/h7-11,18H,4-6,12H2,1-3H3,(H,24,26)
• InChIKey: WQNBBFNSEDCBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.777109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.249159
• LogD (pH = 7.4): 4.249278
• Log P: 4.24928
• 摩尔折射率: 116.3112 cm^3
• 极化性: 44.58139 Å^3
• 极化表面积: 59.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -7.32
• 极化表面积: 59.81 Å^2