2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 563754
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)Cc1c([nH]nc1C)C)C2
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H20FN5O/c1-11-15(12(2)24-23-11)9-18(26)25-7-6-16-17(10-25)22-19(21-16)13-4-3-5-14(20)8-13/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: KMIPHHKQOHONMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2584207
• LogD (pH = 7.4): 1.4691211
• Log P: 1.4726545
• 摩尔折射率: 108.0705 cm^3
• 极化性: 36.6838 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.72
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3