3-(1-oxo-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-2-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 711348
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N1Cc2c([nH]nc2)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c(c1=O)cccc2)C)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H17N5O2/c1-11(16(23)21-7-6-14-12(9-21)8-19-20-14)22-10-18-15-5-3-2-4-13(15)17(22)24/h2-5,8,10-11H,6-7,9H2,1H3,(H,19,20)
• InChIKey: DMLXAOKXIKIHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-oxo-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-2-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-oxo-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-2-yl)quinazolin-4-one
• 别名: 3-[1-methyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 12.975926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39418516
• LogD (pH = 7.4): 0.3954035
• Log P: 0.3954202
• 摩尔折射率: 91.5877 cm^3
• 极化性: 32.93989 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.77
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2