N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 758351
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C17H16N6OS/c24-16(14-11-22-8-9-25-17(22)20-14)18-10-15-21-19-12-23(15)7-6-13-4-2-1-3-5-13/h1-5,8-9,11-12H,6-7,10H2,(H,18,24)
• InChIKey: RNPLHXVTIHHJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2087955
• LogD (pH = 7.4): 1.2089437
• Log P: 1.2089458
• 摩尔折射率: 108.4904 cm^3
• 极化性: 35.347378 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6