5-({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 372693
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H17N5O3/c20-8-14-6-15-10-23(2-1-3-24(15)22-14)9-13-4-12-5-17-18(27-11-26-17)7-16(12)21-19(13)25/h4-7H,1-3,9-11H2,(H,21,25)
• InChIKey: UFBXTVVWKUTYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-({6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.570009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45549238
• LogD (pH = 7.4): 1.0341257
• Log P: 1.2466173
• 摩尔折射率: 110.5442 cm^3
• 极化性: 36.815895 Å^3
• 极化表面积: 92.41 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.49
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 2