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

• ChemBase编号: 619222
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccnn1C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H30N6O2/c1-14(2)12-27-17-9-11-26(21(29)18-8-10-22-25(18)3)13-16(17)19(24-27)20(28)23-15-6-4-5-7-15/h8,10,14-15H,4-7,9,11-13H2,1-3H3,(H,23,28)
• InChIKey: XTXYOIIQRPGEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.561777
• LogD (pH = 7.4): 1.5617923
• Log P: 1.5617925
• 摩尔折射率: 134.2847 cm^3
• 极化性: 41.577312 Å^3
• 极化表面积: 85.05 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: 1.81
• LOG S: -5.87
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4