N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 617299
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C1COCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H32N4O4/c1-32-20-8-6-17(7-9-20)14-29-22-10-12-28(25(31)18-11-13-33-16-18)15-21(22)23(27-29)24(30)26-19-4-2-3-5-19/h6-9,18-19H,2-5,10-16H2,1H3,(H,26,30)
• InChIKey: ZUUQZBCWFASXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-(tetrahydro-3-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8145995
• LogD (pH = 7.4): 1.8146
• Log P: 1.8146001
• 摩尔折射率: 136.1606 cm^3
• 极化性: 47.52941 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.98
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5