N-cyclopentyl-1-(2-methylpropyl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 834418
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)C1CCOC1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H32N4O3/c1-14(2)11-25-18-7-9-24(21(27)15-8-10-28-13-15)12-17(18)19(23-25)20(26)22-16-5-3-4-6-16/h14-16H,3-13H2,1-2H3,(H,22,26)
• InChIKey: PJYKVBMNIADWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-(oxolane-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-(tetrahydro-3-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 极化性: 40.948063 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.105652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4921007
• LogD (pH = 7.4): 1.4921014
• Log P: 1.4921014
• 摩尔折射率: 118.829 cm^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.27