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

• ChemBase编号: 522053
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C17H17ClN4O2/c1-20-14(7-11-3-2-4-13(18)16(11)20)17(24)21-9-12-8-19-22(5-6-23)15(12)10-21/h2-4,7-8,23H,5-6,9-10H2,1H3
• InChIKey: AXQOXQTZIXGMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(7-chloro-1-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-chloro-1-methylindole-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(7-chloro-1-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: 15.394794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2511307
• LogD (pH = 7.4): 1.251181
• Log P: 1.2511817
• 摩尔折射率: 103.8357 cm^3
• 极化性: 35.600796 Å^3
• 极化表面积: 63.29 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: 1
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 3