6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 556484
• 分子式: C15H11ClN6OS
• 平均质量: 358.80544
• 单一同位素质量: 358.04035768
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCc1nc[nH]n1
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C15H11ClN6OS/c16-10-3-1-9(2-4-10)11-6-22-12(7-24-15(22)20-11)14(23)17-5-13-18-8-19-21-13/h1-4,6-8H,5H2,(H,17,23)(H,18,19,21)
• InChIKey: YZQVYMNGUJVVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.775665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2064526
• LogD (pH = 7.4): 2.190769
• Log P: 2.2083633
• 摩尔折射率: 103.9188 cm^3
• 极化性: 35.046 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.11
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4