1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase编号: 462663
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)N1CCCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O2/c1-24-14-6-4-5-13(11-14)17-19-15-7-10-22(12-16(15)20-17)18(23)21-8-2-3-9-21/h4-6,11H,2-3,7-10,12H2,1H3,(H,19,20)
• InChIKey: CCGSXYDSCUJVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 2-(3-methoxyphenyl)-5-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.678547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0064516
• LogD (pH = 7.4): 1.2188343
• Log P: 1.22243
• 摩尔折射率: 102.1779 cm^3
• 极化性: 35.539356 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2