14-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 791092
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)Sc1nncn1C)n1c(n2)cccc1
• InChI: InChI=1S/C18H16N6O2S/c1-23-10-20-22-18(23)27-16-6-5-13(26-16)11-8-15(25)19-9-12-17(11)24-7-3-2-4-14(24)21-12/h2-7,10-11H,8-9H2,1H3,(H,19,25)
• InChIKey: DZVSEBZRGZIUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.069321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061822806
• LogD (pH = 7.4): 0.4002715
• Log P: 0.40711024
• 摩尔折射率: 103.1189 cm^3
• 极化性: 37.996727 Å^3
• 极化表面积: 90.25 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: -0.16
• LOG S: -3.15
• 极化表面积: 90.25 Å^2
• 可自由旋转的化学键: 3