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

• ChemBase编号: 356542
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1c2nc[nH]c2CCN1)CCOC
• Canonical SMILES: COCCN(C(=O)C1NCCc2c1nc[nH]2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N6O2/c1-11-13(12(2)22(3)21-11)9-23(7-8-25-4)17(24)16-15-14(5-6-18-16)19-10-20-15/h10,16,18H,5-9H2,1-4H3,(H,19,20)
• InChIKey: WAVGJOZXHFYWCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9732687
• LogD (pH = 7.4): -0.8089661
• Log P: -0.7031986
• 摩尔折射率: 106.9325 cm^3
• 极化性: 36.207397 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.08
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6