3-{[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 744933
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(=O)n(ncc2c1cccc2)CCNCCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c24-17(22-15-5-3-8-20-13-15)7-9-19-10-11-23-18(25)16-6-2-1-4-14(16)12-21-23/h1-6,8,12-13,19H,7,9-11H2,(H,22,24)
• InChIKey: PUHFRNCQUBLEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[2-(1-oxophthalazin-2-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-{[2-(1-oxophthalazin-2(1H)-yl)ethyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0519066
• LogD (pH = 7.4): -0.35012966
• Log P: 0.7807871
• 摩尔折射率: 96.703 cm^3
• 极化性: 35.623215 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.23
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7