N-[3-(2-chlorophenoxy)propyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 593357
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(CCCOc1ccccc1Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-22(9-4-10-24-14-6-3-2-5-12(14)18)17(23)16-15-13(7-8-19-16)20-11-21-15/h2-3,5-6,11,16,19H,4,7-10H2,1H3,(H,20,21)
• InChIKey: OMEHZPJHGZLDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10015037
• LogD (pH = 7.4): 1.0626757
• Log P: 1.1685662
• 摩尔折射率: 92.8542 cm^3
• 极化性: 35.97984 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.29
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6