2-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole

• ChemBase编号: 549782
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1nccn1C
• InChI: InChI=1S/C17H18FN5/c1-22-8-6-19-16(22)11-23-7-5-15-14(10-23)17(21-20-15)12-3-2-4-13(18)9-12/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,20,21)
• InChIKey: ZITLROLPCVWRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylimidazole
• 别名: 3-(3-fluorophenyl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.334159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60064507
• LogD (pH = 7.4): 1.9080771
• Log P: 2.028638
• 摩尔折射率: 88.3573 cm^3
• 极化性: 33.980278 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3