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

• ChemBase编号: 334263
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nccnc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1nccnc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H28N6O2/c1-14(2)12-27-18-7-10-26(21(29)17-11-22-8-9-23-17)13-16(18)19(25-27)20(28)24-15-5-3-4-6-15/h8-9,11,14-15H,3-7,10,12-13H2,1-2H3,(H,24,28)
• InChIKey: GCRKEKQFGXCLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1644359
• LogD (pH = 7.4): 1.1644367
• Log P: 1.1644368
• 摩尔折射率: 120.818 cm^3
• 极化性: 41.21486 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -5.44
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4