2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 575618
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Cc1n2c(=NCC2)sc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C14H20N6OS/c1-10(2)20-9-16-17-12(20)7-18(3)13(21)6-11-8-22-14-15-4-5-19(11)14/h8-10H,4-7H2,1-3H3
• InChIKey: NCHKQEZOGZYSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3261234
• LogD (pH = 7.4): -0.71143204
• Log P: -0.69358796
• 摩尔折射率: 89.8558 cm^3
• 极化性: 32.78027 Å^3
• 极化表面积: 66.62 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: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.53
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 5