methyl 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate

• ChemBase编号: 710990
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c12c(CN(c3c(C(=O)OC)cccn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncccc1C(=O)OC
• InChI: InChI=1S/C14H16N4O3/c1-21-14(20)11-3-2-4-15-13(11)17-8-10-7-16-18(5-6-19)12(10)9-17/h2-4,7,19H,5-6,8-9H2,1H3
• InChIKey: NSIOMYIMNLGDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate
• 别名: methyl 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinate

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): 0.5356651
• LogD (pH = 7.4): 0.5942077
• Log P: 0.59501135
• 摩尔折射率: 88.9089 cm^3
• 极化性: 28.626091 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -0.94
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5