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

• ChemBase编号: 359462
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1n2c(nn1)cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H25N5O2/c1-18(2,3)23-12-13(11-16(23)24)17(25)19-9-6-8-15-21-20-14-7-4-5-10-22(14)15/h4-5,7,10,13H,6,8-9,11-12H2,1-3H3,(H,19,25)
• InChIKey: TYRGMTZIHMVLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-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: 15.5254965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35764334
• LogD (pH = 7.4): -0.35742548
• Log P: -0.3574227
• 摩尔折射率: 97.2536 cm^3
• 极化性: 36.213177 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: 0.65
• LOG S: -2.26
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6