2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 471790
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc2n(c1)CCS2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C19H21N5OS/c1-13-17(14(2)24(22-13)16-6-4-3-5-7-16)10-18(25)20-11-15-12-23-8-9-26-19(23)21-15/h3-7,12H,8-11H2,1-2H3,(H,20,25)
• InChIKey: NWQLSHSRBZXKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.957203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1939237
• LogD (pH = 7.4): 2.2363167
• Log P: 2.2368853
• 摩尔折射率: 104.5957 cm^3
• 极化性: 40.00387 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5