2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

• ChemBase编号: 457508
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H17N5O2/c23-16(20-13-5-6-15-12(7-13)8-18-21-15)10-22-17(24)14-4-2-1-3-11(14)9-19-22/h1-4,8-9,13H,5-7,10H2,(H,18,21)(H,20,23)
• InChIKey: OFWKDAIHMBNECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.299186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73380333
• LogD (pH = 7.4): 0.733916
• Log P: 0.73391795
• 摩尔折射率: 90.545 cm^3
• 极化性: 32.948944 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.27
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3