5-[1-(4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 317542
• 分子式: C13H13N9OS2
• 平均质量: 375.43202
• 单一同位素质量: 375.06844808
• SMILES: c1(sc(nn1)N)C(n1nnc(c1)c1oc(Sc2n(cnn2)C)cc1)C
• Canonical SMILES: Nc1nnc(s1)C(n1nnc(c1)c1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C13H13N9OS2/c1-7(11-17-18-12(14)25-11)22-5-8(16-20-22)9-3-4-10(23-9)24-13-19-15-6-21(13)2/h3-7H,1-2H3,(H2,14,18)
• InChIKey: GVISIHQMZGRQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[1-(4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1,2,3-triazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• 别名: 5-[1-(4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1H-1,2,3-triazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.716706
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2172967
• LogD (pH = 7.4): 1.2173703
• Log P: 1.2173712
• 摩尔折射率: 107.8903 cm^3
• 极化性: 35.813923 Å^3
• 极化表面积: 126.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 126.36 Å^2
• 可自由旋转的化学键: 5