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

• ChemBase编号: 840193
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O/c21-15-5-3-4-14(12-15)20-23-17-8-10-25(13-18(17)24-20)11-9-19(26)22-16-6-1-2-7-16/h3-5,12,16H,1-2,6-11,13H2,(H,22,26)(H,23,24)
• InChIKey: RQJFMUFMEJLAOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.052631345
• LogD (pH = 7.4): 1.744706
• Log P: 2.262736
• 摩尔折射率: 109.5649 cm^3
• 极化性: 38.512306 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5