4,5,6,7-tetramethyl-2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 688207
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c2c([nH]c1c1oc(Sc3n(cnn3)C)cc1)c(c(c(c2C)C)C)C
• Canonical SMILES: Cc1c(C)c(C)c(c2c1nc([nH]2)c1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C18H19N5OS/c1-9-10(2)12(4)16-15(11(9)3)20-17(21-16)13-6-7-14(24-13)25-18-22-19-8-23(18)5/h6-8H,1-5H3,(H,20,21)
• InChIKey: NYYPKAKECHXOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetramethyl-2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5,6,7-tetramethyl-2-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,3-benzodiazole
• 别名: 4,5,6,7-tetramethyl-2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.348616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2713337
• LogD (pH = 7.4): 4.501217
• Log P: 4.5052514
• 摩尔折射率: 112.1042 cm^3
• 极化性: 39.20389 Å^3
• 极化表面积: 72.53 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: 4.13
• LOG S: -5.31
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 3