N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 485827
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c12C(C(=O)NCc3n[nH]c(c3)COC)NCCc2[nH]cn1
• Canonical SMILES: COCc1cc(n[nH]1)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H18N6O2/c1-21-6-9-4-8(18-19-9)5-15-13(20)12-11-10(2-3-14-12)16-7-17-11/h4,7,12,14H,2-3,5-6H2,1H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: JQVOIBZUMOSPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722817
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.6963747
• LogD (pH = 7.4): -1.5571961
• Log P: -1.457257
• 摩尔折射率: 76.9575 cm^3
• 极化性: 29.104305 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -2.76
• LOG S: -0.27
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5