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

• ChemBase编号: 836672
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C18H19N5O2/c1-22-9-8-19-17(22)16(12-6-7-12)21-15(24)11-23-18(25)14-5-3-2-4-13(14)10-20-23/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,21,24)
• InChIKey: DXMYSRGTZWZLRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.305181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49706736
• LogD (pH = 7.4): 0.98878616
• Log P: 1.0036609
• 摩尔折射率: 93.3561 cm^3
• 极化性: 34.712273 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: 0.29
• LOG S: -3.22
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5