4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 792920
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-22-8-6-11(7-9-22)10-14-18-17(24-21-14)15-12-4-2-3-5-13(12)16(23)20-19-15/h2-5,11H,6-10H2,1H3,(H,20,23)
• InChIKey: HALWZQGHEJRKIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.825497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1067779
• LogD (pH = 7.4): 0.60279423
• Log P: 1.9766722
• 摩尔折射率: 91.1881 cm^3
• 极化性: 33.323624 Å^3
• 极化表面积: 83.62 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3