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

• ChemBase编号: 681080
• 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(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C15H22N6O/c1-20(7-3-4-11-8-19-21(2)9-11)15(22)14-13-12(5-6-16-14)17-10-18-13/h8-10,14,16H,3-7H2,1-2H3,(H,17,18)
• InChIKey: KXGZZYCHFYXWBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5227456
• LogD (pH = 7.4): -0.35981664
• Log P: -0.25392473
• 摩尔折射率: 95.5038 cm^3
• 极化性: 31.976616 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.37
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5