N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 670841
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12C(C(=O)NCc3n4c(nn3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C14H15N7O/c22-14(13-12-9(4-5-15-13)17-8-18-12)16-7-11-20-19-10-3-1-2-6-21(10)11/h1-3,6,8,13,15H,4-5,7H2,(H,16,22)(H,17,18)
• InChIKey: XBPIHZSFIIRXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.339433
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9788418
• LogD (pH = 7.4): -1.8395938
• Log P: -1.7396723
• 摩尔折射率: 81.7693 cm^3
• 极化性: 29.984022 Å^3
• 极化表面积: 100.0 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: 5
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.51
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 3