1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 749453
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)COCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H19FN6O2/c1-10-6-23(7-16-22-21-11(2)24(10)16)17(25)9-26-8-15-19-13-4-3-12(18)5-14(13)20-15/h3-5,10H,6-9H2,1-2H3,(H,19,20)
• InChIKey: UKFRACXYZFZKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 7-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29350775
• LogD (pH = 7.4): -0.22101542
• Log P: -0.21994929
• 摩尔折射率: 92.677 cm^3
• 极化性: 35.708473 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.79
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4