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

• ChemBase编号: 683069
• 分子式: C13H15N7O2S
• 平均质量: 333.3689
• 单一同位素质量: 333.10079376
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H15N7O2S/c1-8-3-4-11(22-8)9-7-10(16-15-9)12(21)14-5-6-23-13-17-18-19-20(13)2/h3-4,7H,5-6H2,1-2H3,(H,14,21)(H,15,16)
• InChIKey: CLKNQTIEAPDMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.695779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7983281
• LogD (pH = 7.4): 0.77769566
• Log P: 0.7985994
• 摩尔折射率: 99.9038 cm^3
• 极化性: 32.816597 Å^3
• 极化表面积: 114.52 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.02
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 6