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

• ChemBase编号: 580138
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12c(CN(c3c(c(ncc3)OC)C#N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C14H15N5O2/c1-21-14-11(6-15)12(2-3-16-14)18-8-10-7-17-19(4-5-20)13(10)9-18/h2-3,7,20H,4-5,8-9H2,1H3
• InChIKey: DTHMECWCAZJSNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28821313
• LogD (pH = 7.4): 0.28993726
• Log P: 0.28995928
• 摩尔折射率: 89.0684 cm^3
• 极化性: 28.542778 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.89
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4