N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 506257
• 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)NC(c1sc(nn1)N)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C13H14N6O2S/c1-6-3-4-10(21-6)8-5-9(17-16-8)11(20)15-7(2)12-18-19-13(14)22-12/h3-5,7H,1-2H3,(H2,14,19)(H,15,20)(H,16,17)
• InChIKey: JUFIWCKXPGIJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.685929
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.56112516
• LogD (pH = 7.4): 0.54003376
• Log P: 0.5614049
• 摩尔折射率: 83.8412 cm^3
• 极化性: 30.972939 Å^3
• 极化表面积: 122.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.02
• 极化表面积: 122.72 Å^2
• 可自由旋转的化学键: 4