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

• ChemBase编号: 376111
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12CN(C(=O)C3CN(C(=O)C3)Cc3ccncc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-2-16-15-12-23(8-5-17(15)22-21-16)19(26)14-9-18(25)24(11-14)10-13-3-6-20-7-4-13/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,21,22)
• InChIKey: KCTSDNBFVNUUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1-(4-pyridinylmethyl)-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): -0.34854653
• LogD (pH = 7.4): -0.23994726
• Log P: -0.23831975
• 摩尔折射率: 98.1277 cm^3
• 极化性: 36.981136 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.14
• LOG S: -1.91
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4