4-methyl-2-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 444414
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nnc[nH]1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N7O2/c1-13-14-4-2-3-5-15(14)18(27)25(22-13)11-17(26)24-8-6-23(7-9-24)10-16-19-12-20-21-16/h2-5,12H,6-11H2,1H3,(H,19,20,21)
• InChIKey: AMDWRJSCUNKUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.612956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3239026
• LogD (pH = 7.4): -1.2608879
• Log P: -1.2570596
• 摩尔折射率: 101.7539 cm^3
• 极化性: 37.302784 Å^3
• 极化表面积: 97.79 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: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.8
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4