2-(dimethyl-1,3-thiazol-4-yl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide

• ChemBase编号: 839755
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1n(c2c(c1CNC(=O)Cc1nc(sc1C)C)cc(cc2)C)C
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H20N4OS/c1-10-5-6-16-13(7-10)15(20-21(16)4)9-18-17(22)8-14-11(2)23-12(3)19-14/h5-7H,8-9H2,1-4H3,(H,18,22)
• InChIKey: ZLSVMCWNGOTVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(1,5-dimethylindazol-3-yl)methyl]acetamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.90934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6022415
• LogD (pH = 7.4): 2.607335
• Log P: 2.6074007
• 摩尔折射率: 102.7806 cm^3
• 极化性: 35.777657 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4