N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 346936
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11(7-14-8-12(2)20-21-14)19-16(23)10-22-17(24)15-6-4-3-5-13(15)9-18-22/h3-6,8-9,11H,7,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VXANPMCHEAZBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.515152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66351974
• LogD (pH = 7.4): 0.6648282
• Log P: 0.66484493
• 摩尔折射率: 91.9309 cm^3
• 极化性: 33.592117 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 0.56
• LOG S: -2.05
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5