1-[2-(dimethylamino)ethyl]-4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-2-one

• ChemBase编号: 437471
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12CN(C(=O)C3CN(C(=O)C3)CCN(C)C)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-14-13-11-22(6-5-15(13)19-18-14)17(24)12-9-16(23)21(10-12)8-7-20(2)3/h12H,4-11H2,1-3H3,(H,18,19)
• InChIKey: IXRCSTALQPXOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.468934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5817745
• LogD (pH = 7.4): -1.8258454
• Log P: -0.72647595
• 摩尔折射率: 93.6911 cm^3
• 极化性: 35.341164 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.01
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5