N-(piperidin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase编号: 518430
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12n(ccc(c1)C(=O)NCC1CNCCC1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)NCC1CCCNC1
• InChI: InChI=1S/C13H17N5O/c19-13(15-8-10-2-1-4-14-7-10)11-3-5-18-9-16-17-12(18)6-11/h3,5-6,9-10,14H,1-2,4,7-8H2,(H,15,19)
• InChIKey: ULAHFLXQJKKGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC传统名: N-(piperidin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• 别名: N-(piperidin-3-ylmethyl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.720445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.208855
• LogD (pH = 7.4): -3.6639001
• Log P: -0.9806702
• 摩尔折射率: 75.0033 cm^3
• 极化性: 27.105803 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.2
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3