N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 445050
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: n12c(C(=O)NC(c3nc([nH]n3)C)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H18N6OS/c1-10-6-4-5-7-13(10)14-8-24-15(9-26-18(24)21-14)17(25)19-11(2)16-20-12(3)22-23-16/h4-9,11H,1-3H3,(H,19,25)(H,20,22,23)
• InChIKey: MBLOZGQPUMTMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methylphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0270605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9043539
• LogD (pH = 7.4): 2.896478
• Log P: 2.9063442
• 摩尔折射率: 113.0898 cm^3
• 极化性: 38.497864 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: 2.99
• LOG S: -4.42
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4