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

• ChemBase编号: 829679
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1n(c2c(F)cccc2)ccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cccn1c1ccccc1F
• InChI: InChI=1S/C19H21FN4/c1-2-17-15-13-23(11-9-18(15)22-21-17)12-14-6-5-10-24(14)19-8-4-3-7-16(19)20/h3-8,10H,2,9,11-13H2,1H3,(H,21,22)
• InChIKey: XTLLHQHNACTUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8047704
• LogD (pH = 7.4): 3.3088884
• Log P: 3.5306156
• 摩尔折射率: 105.2629 cm^3
• 极化性: 36.047234 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.84
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4