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

• ChemBase编号: 664237
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24-19-11-12-25(13-15-7-9-17(27-2)10-8-15)14-18(19)20(23-24)21(26)22-16-5-3-4-6-16/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,26)
• InChIKey: BOWOMLKPWAIGAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.992402
• LogD (pH = 7.4): 2.323076
• Log P: 2.4553611
• 摩尔折射率: 117.8937 cm^3
• 极化性: 40.40865 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4