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

• ChemBase编号: 794420
• 分子式: C22H20F2N4
• 平均质量: 378.4178064
• 单一同位素质量: 378.1656031
• SMILES: c12c(n[nH]c1CCN(C2)Cc1[nH]c2c(c1C)cc(cc2)F)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C22H20F2N4/c1-13-17-10-16(24)5-6-19(17)25-21(13)12-28-8-7-20-18(11-28)22(27-26-20)14-3-2-4-15(23)9-14/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,26,27)
• InChIKey: CLJIRQRFWZARMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332726
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8092191
• LogD (pH = 7.4): 4.3071227
• Log P: 4.5251517
• 摩尔折射率: 107.4004 cm^3
• 极化性: 42.02653 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: 4.05
• LOG S: -4.41
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3