N-methyl-3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 659183
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)N(Cc2nc(c[nH]2)C)C)ccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H21N5O2/c1-14-12-23-20(24-14)13-26(3)21(28)16-7-6-8-17(11-16)27-22(29)19-10-5-4-9-18(19)15(2)25-27/h4-12H,13H2,1-3H3,(H,23,24)
• InChIKey: PYNLJUOLXSTHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: N-methyl-3-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(4-methyl-1-oxo-2(1H)-phthalazinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1968943
• LogD (pH = 7.4): 1.8059961
• Log P: 1.8252008
• 摩尔折射率: 111.0283 cm^3
• 极化性: 41.284336 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -6.15
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4