4-methyl-2-{2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 346159
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-12-15-7-3-4-8-16(15)19(27)25(23-12)11-17(26)24-9-5-6-14(10-24)18-20-13(2)21-22-18/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: IRBSSQSJIWFGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.075905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0627908
• LogD (pH = 7.4): 1.0541986
• Log P: 1.0630069
• 摩尔折射率: 102.162 cm^3
• 极化性: 37.52158 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.16
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3