N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 607048
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1C(=O)CC(C1)c1ccccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1)CCC(C)C
• InChI: InChI=1S/C27H37N5O4/c1-19(2)9-13-32-23-10-12-30(17-22(23)26(29-32)27(35)28-11-14-36-3)25(34)18-31-16-21(15-24(31)33)20-7-5-4-6-8-20/h4-8,19,21H,9-18H2,1-3H3,(H,28,35)
• InChIKey: QMXDPLSJUIIAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1688663
• LogD (pH = 7.4): 1.1688669
• Log P: 1.168867
• 摩尔折射率: 149.3037 cm^3
• 极化性: 52.473244 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.13
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8