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

• ChemBase编号: 794827
• 分子式: C17H19FN4
• 平均质量: 298.3579632
• 单一同位素质量: 298.15937485
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CCN1Cc2c([nH]nc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(CCN1CCc3c(C1)cn[nH]3)c([nH]2)C
• InChI: InChI=1S/C17H19FN4/c1-11-14(15-8-13(18)2-3-17(15)20-11)4-6-22-7-5-16-12(10-22)9-19-21-16/h2-3,8-9,20H,4-7,10H2,1H3,(H,19,21)
• InChIKey: METHNZKXPBCXSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031833
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.33935767
• LogD (pH = 7.4): 1.4307368
• Log P: 2.4041743
• 摩尔折射率: 87.4058 cm^3
• 极化性: 33.1874 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.62
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3