N-ethyl-3-methyl-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 430633
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nn(C)c(=O)c2c1cccc2)CCN1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-3-22(13-12-21-10-6-7-11-21)18(24)16-14-8-4-5-9-15(14)17(23)20(2)19-16/h4-5,8-9H,3,6-7,10-13H2,1-2H3
• InChIKey: SJEPGUROIJQONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]phthalazine-1-carboxamide
• 别名: N-ethyl-3-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.67
• 极化表面积: 58.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4497423
• LogD (pH = 7.4): 0.29840398
• Log P: 1.4399638
• 摩尔折射率: 94.6122 cm^3
• 极化性: 35.407764 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5