2-[5-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 545021
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C17H17FN4O2/c1-10-12-3-2-4-13(18)16(12)20-15(10)17(24)21-8-11-7-19-22(5-6-23)14(11)9-21/h2-4,7,20,23H,5-6,8-9H2,1H3
• InChIKey: NJOISJLTSLSXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 11.816205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.079533
• LogD (pH = 7.4): 1.079569
• Log P: 1.0795842
• 摩尔折射率: 99.3918 cm^3
• 极化性: 33.393593 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.23
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3