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

• ChemBase编号: 374698
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H14N6O2S/c1-8-2-3-11(21-8)9-6-10(17-16-9)13(20)14-4-5-22-12-7-15-19-18-12/h2-3,6-7H,4-5H2,1H3,(H,14,20)(H,16,17)(H,15,18,19)
• InChIKey: ITLCGQAUUTWETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.532952
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.74356765
• LogD (pH = 7.4): 0.50702375
• Log P: 0.7474827
• 摩尔折射率: 84.2516 cm^3
• 极化性: 31.877455 Å^3
• 极化表面积: 112.49 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: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 6