2-(methylamino)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 502811
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C14H14N6OS/c1-15-14-19-11(7-22-14)13(21)17-6-10-4-2-3-5-12(10)20-9-16-8-18-20/h2-5,7-9H,6H2,1H3,(H,15,19)(H,17,21)
• InChIKey: FIJHRUGDJVPDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3729002
• LogD (pH = 7.4): 1.3730041
• Log P: 1.3730054
• 摩尔折射率: 86.685 cm^3
• 极化性: 31.586647 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 0.41
• LOG S: -1.84
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5