N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 861748
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1nc([nH]n1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-8(14(22)16-7-12-17-9(2)18-19-12)13-10-5-3-4-6-11(10)15(23)21-20-13/h3-6,8H,7H2,1-2H3,(H,16,22)(H,21,23)(H,17,18,19)
• InChIKey: JRRFGWNYWLPSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.0407715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.75655395
• LogD (pH = 7.4): 0.74747115
• Log P: 0.7570121
• 摩尔折射率: 85.0593 cm^3
• 极化性: 30.908766 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.52
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4