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

• ChemBase编号: 760527
• 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)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-8-4-5-15(13-17)21-23-18-9-11-25(14-19(18)24-21)12-10-20(26)22-16-6-2-3-7-16/h4-5,8,13,16H,2-3,6-7,9-12,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KXEISJARFPRDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-cyclopentyl-3-[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: 12.1924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35855183
• LogD (pH = 7.4): 1.4415644
• Log P: 1.962363
• 摩尔折射率: 115.8117 cm^3
• 极化性: 41.377197 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: 2.49
• LOG S: -4.01
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6