2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 336018
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N6O2/c1-2-7-21-11-18-20-14(21)9-17-15(23)10-22-16(24)13-6-4-3-5-12(13)8-19-22/h3-6,8,11H,2,7,9-10H2,1H3,(H,17,23)
• InChIKey: NJNAUAVQWHLNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.54407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07011252
• LogD (pH = 7.4): -0.0699982
• Log P: -0.06999394
• 摩尔折射率: 91.1576 cm^3
• 极化性: 32.74766 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.03
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6