2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 725027
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c(CN(c3nc4c(cc3C#N)CCCC4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C17H19N5O/c18-8-13-7-12-3-1-2-4-15(12)20-17(13)21-10-14-9-19-22(5-6-23)16(14)11-21/h7,9,23H,1-6,10-11H2
• InChIKey: MMTZKTZAURUIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7689803
• LogD (pH = 7.4): 1.7737397
• Log P: 1.7738007
• 摩尔折射率: 99.6636 cm^3
• 极化性: 32.469418 Å^3
• 极化表面积: 77.97 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3