3-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 745917
• 分子式: C14H13N5O2S2
• 平均质量: 347.41532
• 单一同位素质量: 347.05106668
• SMILES: c12c(C(c3oc(Sc4n(cnn4)C)cc3)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C14H13N5O2S2/c1-7-12-8(5-10(20)16-13(12)23-18-7)9-3-4-11(21-9)22-14-17-15-6-19(14)2/h3-4,6,8H,5H2,1-2H3,(H,16,20)
• InChIKey: UKXFYDJHXZAJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 3-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.218881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2931905
• LogD (pH = 7.4): 1.2931265
• Log P: 1.2937593
• 摩尔折射率: 90.4682 cm^3
• 极化性: 32.822403 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.55
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3