N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 441034
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)C1NCCc2c1nc[nH]2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H22N6O/c1-9-11(10(2)20-19-9)5-7-21(3)15(22)14-13-12(4-6-16-14)17-8-18-13/h8,14,16H,4-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: XJUOEHKOFRDDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.886617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7633421
• LogD (pH = 7.4): -0.5971703
• Log P: -0.49123797
• 摩尔折射率: 85.428 cm^3
• 极化性: 31.899841 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.94
• LOG S: -1.91
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4