5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole

• ChemBase编号: 463839
• 分子式: C9H11N5S
• 平均质量: 221.28214
• 单一同位素质量: 221.07351638
• SMILES: c1(nc(n[nH]1)C1CC1)c1c(nns1)CC
• Canonical SMILES: CCc1nnsc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C9H11N5S/c1-2-6-7(15-14-11-6)9-10-8(12-13-9)5-3-4-5/h5H,2-4H2,1H3,(H,10,12,13)
• InChIKey: MZVNALLHPYFJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole
• IUPAC传统名: 5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-4-ethyl-1,2,3-thiadiazole
• 别名: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole

理论计算性质

JChem

• Acid pKa: 8.117463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9871296
• LogD (pH = 7.4): 1.9143343
• Log P: 1.9881532
• 摩尔折射率: 69.3452 cm^3
• 极化性: 21.84017 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3