3-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 774379
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-4-7-14(16-19-10-11-22(16)2)20-17(24)15-12-8-5-6-9-13(12)18(25)23(3)21-15/h5-6,8-11,14H,4,7H2,1-3H3,(H,20,24)
• InChIKey: VHWQRLOISRAKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4-oxophthalazine-1-carboxamide
• 别名: 3-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.113505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.363873
• LogD (pH = 7.4): 1.8586596
• Log P: 1.8737386
• 摩尔折射率: 94.8168 cm^3
• 极化性: 35.426014 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.63
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5