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

• ChemBase编号: 466670
• 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)C(C(=O)NC1CCCC1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)C)NC1CCCC1
• InChI: InChI=1S/C20H25FN4O/c1-13(20(26)22-16-7-2-3-8-16)25-10-9-17-18(12-25)24-19(23-17)14-5-4-6-15(21)11-14/h4-6,11,13,16H,2-3,7-10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ZLXITHDQVQETAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopentyl-2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-cyclopentyl-2-[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: 12.170407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8074845
• LogD (pH = 7.4): 2.567838
• Log P: 2.5944877
• 摩尔折射率: 109.3594 cm^3
• 极化性: 38.512302 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4