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

• ChemBase编号: 723633
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C15H17N5OS2/c1-10-3-4-13(23-10)11-9-12(19-18-11)14(21)16-6-8-22-15-17-5-7-20(15)2/h3-5,7,9H,6,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: WGDKZNXDCFULHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5097597
• LogD (pH = 7.4): 2.6740034
• Log P: 2.6875405
• 摩尔折射率: 94.6843 cm^3
• 极化性: 36.28176 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6