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

• ChemBase编号: 471086
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H19N5OS/c1-3-4-10-9-11(17-16-10)12(19)14-6-8-20-13-15-5-7-18(13)2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,19)(H,16,17)
• InChIKey: WDCFUZSVKDBAAU-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-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.797807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3301424
• LogD (pH = 7.4): 1.5033507
• Log P: 1.5079306
• 摩尔折射率: 81.7933 cm^3
• 极化性: 30.365973 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7