3-(5-methylfuran-2-yl)-N-[2-(propylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 792190
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C14H19N3O2S/c1-3-7-20-8-6-15-14(18)12-9-11(16-17-12)13-5-4-10(2)19-13/h4-5,9H,3,6-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: MMRHOYGNSBLSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(propylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(propylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(propylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.69579
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1322813
• LogD (pH = 7.4): 2.1116493
• Log P: 2.1325524
• 摩尔折射率: 82.3505 cm^3
• 极化性: 31.836567 Å^3
• 极化表面积: 70.92 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: 2.03
• LOG S: -3.07
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 7