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

• ChemBase编号: 748508
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc([nH]n1)N
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H15N7O2/c1-8-9-4-2-3-5-10(9)13(23)21(20-8)7-12(22)16-6-11-17-14(15)19-18-11/h2-5H,6-7H2,1H3,(H,16,22)(H3,15,17,18,19)
• InChIKey: VIYVIPJKDFLWGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367631
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.16947643
• LogD (pH = 7.4): -0.1965657
• Log P: -0.15323947
• 摩尔折射率: 84.855 cm^3
• 极化性: 30.311602 Å^3
• 极化表面积: 129.36 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: -1.42
• LOG S: -1.58
• 极化表面积: 131.58 Å^2
• 可自由旋转的化学键: 4