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

• ChemBase编号: 397877
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11-8-18-15(19-11)9-21(3)16(23)10-22-17(24)14-7-5-4-6-13(14)12(2)20-22/h4-8H,9-10H2,1-3H3,(H,18,19)
• InChIKey: ZQNKQJMWKPYSMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64083064
• LogD (pH = 7.4): -0.031572387
• Log P: -0.012357292
• 摩尔折射率: 90.0791 cm^3
• 极化性: 33.60087 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: -0.03
• LOG S: -2.86
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4