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

• ChemBase编号: 701587
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c12c(CN(C2)c2cc(C(=O)OC)ccn2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(c1)C(=O)OC
• InChI: InChI=1S/C14H16N4O3/c1-21-14(20)10-2-3-15-13(6-10)17-8-11-7-16-18(4-5-19)12(11)9-17/h2-3,6-7,19H,4-5,8-9H2,1H3
• InChIKey: WGDCWDCLMSXMDZ-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-4-carboxylate
• IUPAC传统名: methyl 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-4-carboxylate
• 别名: methyl 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]isonicotinate

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): 0.5441877
• LogD (pH = 7.4): 0.5943304
• Log P: 0.59501135
• 摩尔折射率: 88.9089 cm^3
• 极化性: 28.625206 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: -0.2
• LOG S: -1.13
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5