4-methyl-3-({5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4H-1,2,4-triazole

• ChemBase编号: 387529
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: n1(c(c2oc(Sc3n(cnn3)C)cc2)ncc1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1n1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H15N5O3S/c1-11-7-14-15(25-10-24-14)8-12(11)23-6-5-19-17(23)13-3-4-16(26-13)27-18-21-20-9-22(18)2/h3-9H,10H2,1-2H3
• InChIKey: VCXOTESWAZZIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-({5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-2-yl]furan-2-yl}sulfanyl)-1,2,4-triazole
• 别名: 4-methyl-3-({5-[1-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-furyl}thio)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.021963
• LogD (pH = 7.4): 3.0645506
• Log P: 3.065127
• 摩尔折射率: 121.7854 cm^3
• 极化性: 39.164806 Å^3
• 极化表面积: 80.13 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: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.29
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 4