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

• ChemBase编号: 520483
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-3-9-22-10-8-19-16(22)11-20-17(24)12-23-18(25)15-7-5-4-6-14(15)13(2)21-23/h4-8,10H,3,9,11-12H2,1-2H3,(H,20,24)
• InChIKey: QBGMFJLWUHKHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.814789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1991623
• LogD (pH = 7.4): 0.7187956
• Log P: 0.7356029
• 摩尔折射率: 94.7602 cm^3
• 极化性: 35.43157 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.11
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6