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

• ChemBase编号: 570606
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(C(=O)NC1CCCC1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-14(21(26)22-16-7-3-4-8-16)25-11-10-18-19(13-25)24-20(23-18)15-6-5-9-17(12-15)27-2/h5-6,9,12,14,16H,3-4,7-8,10-11,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: NIVWRYYBZSKSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopentyl-2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-cyclopentyl-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: 12.191747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4878771
• LogD (pH = 7.4): 2.2661183
• Log P: 2.2941144
• 摩尔折射率: 115.6062 cm^3
• 极化性: 41.377193 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: 3.27
• LOG S: -4.68
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5