N-(1H-1,3-benzodiazol-2-ylmethyl)-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 607546
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17N5O2/c1-23(11-16-20-14-9-5-6-10-15(14)21-16)19(26)17-12-7-3-4-8-13(12)18(25)24(2)22-17/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: PMJQYAKMNLKHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,3-dimethyl-4-oxophthalazine-1-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N,3-dimethyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.469097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6181835
• LogD (pH = 7.4): 1.7407459
• Log P: 1.7426115
• 摩尔折射率: 97.1536 cm^3
• 极化性: 37.461376 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: 0.94
• LOG S: -3.8
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3