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

• ChemBase编号: 853558
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H30N6O2/c1-15(2)13-30-20-11-12-29(24(32)22-17-9-5-6-10-19(17)26-27-22)14-18(20)21(28-30)23(31)25-16-7-3-4-8-16/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: MFDNHZQDOCFLEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.192478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.922834
• LogD (pH = 7.4): 2.9221609
• Log P: 2.9228435
• 摩尔折射率: 135.1469 cm^3
• 极化性: 47.28587 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 3.3
• LOG S: -7.3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4