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

• ChemBase编号: 518956
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12c(nnc1CCCNC(=O)C1CN(C(=O)C1)C1CCCC1)cccc2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H25N5O2/c25-18-12-14(13-24(18)15-6-1-2-7-15)19(26)20-10-5-9-17-22-21-16-8-3-4-11-23(16)17/h3-4,8,11,14-15H,1-2,5-7,9-10,12-13H2,(H,20,26)
• InChIKey: KTDMBIDFLLFNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-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: 15.484432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05690118
• LogD (pH = 7.4): -0.056683265
• Log P: -0.056680482
• 摩尔折射率: 99.8612 cm^3
• 极化性: 37.32859 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: 0.91
• LOG S: -2.57
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6