ethyl 5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 705635
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1cc(c(cc1)O)OC)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C/C=C/c1ccc(c(c1)OC)O)C(=O)OCC
• InChI: InChI=1S/C21H27N3O5/c1-3-29-21(27)20-16-14-23(10-8-17(16)24(22-20)11-12-25)9-4-5-15-6-7-18(26)19(13-15)28-2/h4-7,13,25-26H,3,8-12,14H2,1-2H3/b5-4+
• InChIKey: ZKJSOJLLZIVRTP-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.992148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0053408
• LogD (pH = 7.4): 1.7738069
• Log P: 1.8028762
• 摩尔折射率: 122.8711 cm^3
• 极化性: 41.975224 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.9
• LOG S: -4.01
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 6