4-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 830718
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: n12c(nc(cc1NCc1n[nH]c(=O)c3c1cccc3)c1ccccc1)ccn2
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H16N6O/c28-21-16-9-5-4-8-15(16)18(25-26-21)13-22-20-12-17(14-6-2-1-3-7-14)24-19-10-11-23-27(19)20/h1-12,22H,13H2,(H,26,28)
• InChIKey: KAULGDQFQJRVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2H-phthalazin-1-one
• 别名: 4-{[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.034995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7844408
• LogD (pH = 7.4): 2.784391
• Log P: 2.7844806
• 摩尔折射率: 117.4221 cm^3
• 极化性: 40.568058 Å^3
• 极化表面积: 83.68 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4