2-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 329255
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(n[nH]c2CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H19FN4O/c1-26-19-5-3-2-4-15(19)12-20(26)22(28)27-11-10-18-17(13-27)21(25-24-18)14-6-8-16(23)9-7-14/h2-9,12H,10-11,13H2,1H3,(H,24,25)
• InChIKey: APWIYIMVMXMDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 2-[3-(4-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methylindole
• 别名: 3-(4-fluorophenyl)-5-[(1-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.09273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4492009
• LogD (pH = 7.4): 3.449299
• Log P: 3.4493003
• 摩尔折射率: 107.3686 cm^3
• 极化性: 41.92822 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.24
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2