4-methyl-2-{[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 514907
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: n12c(sc(n2)Cn2nc(c3c(c2=O)cccc3)C)nnc1C1OCCC1
• Canonical SMILES: Cc1nn(Cc2nn3c(s2)nnc3C2CCCO2)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N6O2S/c1-10-11-5-2-3-6-12(11)16(24)22(20-10)9-14-21-23-15(13-7-4-8-25-13)18-19-17(23)26-14/h2-3,5-6,13H,4,7-9H2,1H3
• InChIKey: SGLHQMATAZSVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}phthalazin-1-one
• 别名: 4-methyl-2-{[3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2720463
• LogD (pH = 7.4): 1.2720464
• Log P: 1.2720464
• 摩尔折射率: 118.7803 cm^3
• 极化性: 35.603745 Å^3
• 极化表面积: 84.98 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: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3