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

• ChemBase编号: 750204
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C1CNCC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CNCC1
• InChI: InChI=1S/C18H22N4O2/c1-24-14-4-2-12(3-5-14)17-20-15-7-9-22(11-16(15)21-17)18(23)13-6-8-19-10-13/h2-5,13,19H,6-11H2,1H3,(H,20,21)
• InChIKey: BCXLMRMXXBUJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.825664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9782693
• LogD (pH = 7.4): -2.3519404
• Log P: 0.34327483
• 摩尔折射率: 101.8434 cm^3
• 极化性: 35.925888 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.66
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3