N-cyclohexyl-2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 357498
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(C(=O)NC1CCCCC1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-15(22(27)23-17-8-4-3-5-9-17)26-12-11-19-20(14-26)25-21(24-19)16-7-6-10-18(13-16)28-2/h6-7,10,13,15,17H,3-5,8-9,11-12,14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: JPINHQPAXIQMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclohexyl-2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-cyclohexyl-2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.191777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9324459
• LogD (pH = 7.4): 2.710687
• Log P: 2.7386832
• 摩尔折射率: 120.2072 cm^3
• 极化性: 43.22004 Å^3
• 极化表面积: 70.25 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: 3.84
• LOG S: -5.27
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5