1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 736417
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c([nH]c2c1cccc2F)C)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H23FN4O/c1-12-15(14-6-3-7-17(22)21(14)23-12)10-19(27)26-9-8-18-16(11-26)20(25-24-18)13-4-2-5-13/h3,6-7,13,23H,2,4-5,8-11H2,1H3,(H,24,25)
• InChIKey: LMOPNDLULKATSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.164529
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8075776
• LogD (pH = 7.4): 2.8080037
• Log P: 2.8080091
• 摩尔折射率: 103.623 cm^3
• 极化性: 39.58647 Å^3
• 极化表面积: 64.78 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: 3.27
• LOG S: -4.66
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3