N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 594193
• 分子式: C23H33N5O3S
• 平均质量: 459.60482
• 单一同位素质量: 459.23041094
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)Cc1cccs1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C23H33N5O3S/c1-3-26-9-4-6-17(26)15-24-23(30)22-19-16-27(21(29)14-18-7-5-13-32-18)10-8-20(19)28(25-22)11-12-31-2/h5,7,13,17H,3-4,6,8-12,14-16H2,1-2H3,(H,24,30)
• InChIKey: XDODDZHKIRKFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-(2-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.973269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.49817
• LogD (pH = 7.4): 0.26574877
• Log P: 1.3020145
• 摩尔折射率: 137.3101 cm^3
• 极化性: 47.776173 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.2
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7