3-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 508055
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H22N4O2/c1-3-16-15-11-23(7-6-17(15)22-21-16)10-13-8-12-4-5-14(25-2)9-18(12)20-19(13)24/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: LGZMVKKCORHNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.1863165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1345559
• LogD (pH = 7.4): 1.5025315
• Log P: 1.8547482
• 摩尔折射率: 100.4169 cm^3
• 极化性: 36.75351 Å^3
• 极化表面积: 70.25 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: 2.95
• LOG S: -4.19
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 4