N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 849978
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H16N6OS2/c1-8-3-4-12(23-8)10-7-11(19-18-10)13(21)15-5-6-22-14-16-9(2)17-20-14/h3-4,7H,5-6H2,1-2H3,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: AGEJQVPFJKBEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.267333
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5814204
• LogD (pH = 7.4): 2.5274692
• Log P: 2.5821605
• 摩尔折射率: 94.3187 cm^3
• 极化性: 35.41908 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.27
• LOG S: -2.83
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6