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

• ChemBase编号: 619892
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1c(onc1CC)C)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H27N5O3/c1-4-15-17(12(2)28-23-15)20(27)25-10-9-16-14(11-25)18(22-24(16)3)19(26)21-13-7-5-6-8-13/h13H,4-11H2,1-3H3,(H,21,26)
• InChIKey: UCINSNYJQDFYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3656332
• LogD (pH = 7.4): 1.3656408
• Log P: 1.3656409
• 摩尔折射率: 117.5697 cm^3
• 极化性: 38.874386 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.49
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 3