7-fluoro-3-methyl-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indole

• ChemBase编号: 859465
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H19FN4O/c1-13-15-8-5-9-17(23)21(15)24-19(13)22(28)27-11-10-18-16(12-27)20(26-25-18)14-6-3-2-4-7-14/h2-9,24H,10-12H2,1H3,(H,25,26)
• InChIKey: OZBRXLYKYJTHNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.822554
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7389524
• LogD (pH = 7.4): 3.7390301
• Log P: 3.7390456
• 摩尔折射率: 107.5131 cm^3
• 极化性: 41.940475 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2