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

• ChemBase编号: 346875
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nco1)C)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ocnc1C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H29N5O3/c1-13(2)10-26-17-8-9-25(21(28)19-14(3)22-12-29-19)11-16(17)18(24-26)20(27)23-15-6-4-5-7-15/h12-13,15H,4-11H2,1-3H3,(H,23,27)
• InChIKey: RHZZQOXLOAUYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(4-methyl-1,3-oxazole-5-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(4-methyl-1,3-oxazole-5-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[(4-methyl-1,3-oxazol-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: 14.105561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2071931
• LogD (pH = 7.4): 1.2071939
• Log P: 1.207194
• 摩尔折射率: 120.6822 cm^3
• 极化性: 40.78186 Å^3
• 极化表面积: 93.26 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: 1.52
• LOG S: -5.47
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4