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

• ChemBase编号: 640335
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12C(C(=O)NCc3c4n(nc3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H16N6O/c22-15(14-13-11(4-5-16-14)18-9-19-13)17-7-10-8-20-21-6-2-1-3-12(10)21/h1-3,6,8-9,14,16H,4-5,7H2,(H,17,22)(H,18,19)
• InChIKey: ZEYTZTVMIUAIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(pyrazolo[1,5-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: 12.841462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3479171
• LogD (pH = 7.4): -0.20867857
• Log P: -0.10875355
• 摩尔折射率: 92.2676 cm^3
• 极化性: 31.48838 Å^3
• 极化表面积: 87.11 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: 3
• Log P: -1.14
• LOG S: -1.7
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 3