N-(5-oxo-1-propylpyrrolidin-3-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 404941
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C14H21N5O2/c1-2-6-18-9-10(8-12(18)20)15-14(21)13-17-16-11-5-3-4-7-19(11)13/h10H,2-9H2,1H3,(H,15,21)
• InChIKey: RSHVZDVSWZVORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-propylpyrrolidin-3-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(5-oxo-1-propylpyrrolidin-3-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(5-oxo-1-propylpyrrolidin-3-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.897542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5125956
• LogD (pH = 7.4): -0.5125263
• Log P: -0.5125241
• 摩尔折射率: 78.8884 cm^3
• 极化性: 29.039957 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.47
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4