N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 496404
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H16FN5O2/c1-24(10-16-21-14-8-7-11(20)9-15(14)22-16)19(27)17-12-5-3-4-6-13(12)18(26)25(2)23-17/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: TUEUCRMHLLYHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,3-dimethyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.068975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7356027
• LogD (pH = 7.4): 1.8829517
• Log P: 1.8853135
• 摩尔折射率: 97.37 cm^3
• 极化性: 37.141026 Å^3
• 极化表面积: 81.66 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: 1.17
• LOG S: -4.16
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3