1-cyclopropyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide

• ChemBase编号: 540488
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1n2c(nn1)cccc2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C17H21N5O2/c23-16-10-12(11-22(16)13-6-7-13)17(24)18-8-3-5-15-20-19-14-4-1-2-9-21(14)15/h1-2,4,9,12-13H,3,5-8,10-11H2,(H,18,24)
• InChIKey: AQGHEMWQTKASPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.378718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9460384
• LogD (pH = 7.4): -0.94582057
• Log P: -0.9458178
• 摩尔折射率: 90.6592 cm^3
• 极化性: 33.658752 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.72
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6