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

• ChemBase编号: 506167
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: n1(nnc(c1)c1oc(cc1)Sc1ccc(cc1)C)C(c1n(cnn1)C)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)c1nnn(c1)C(c1nncn1C)C
• InChI: InChI=1S/C18H18N6OS/c1-12-4-6-14(7-5-12)26-17-9-8-16(25-17)15-10-24(22-20-15)13(2)18-21-19-11-23(18)3/h4-11,13H,1-3H3
• InChIKey: QGPUBHDLDBDGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.415867
• LogD (pH = 7.4): 3.4161687
• Log P: 3.4161725
• 摩尔折射率: 113.9533 cm^3
• 极化性: 39.390656 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.72
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5