ethyl 5-[(4-hydroxyphenyl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 577268
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)OCC
• InChI: InChI=1S/C19H23N3O3/c1-3-10-22-17-9-11-21(12-14-5-7-15(23)8-6-14)13-16(17)18(20-22)19(24)25-4-2/h3,5-8,23H,1,4,9-13H2,2H3
• InChIKey: PFRFEANMQQOFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-(4-hydroxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.489562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9064845
• LogD (pH = 7.4): 2.7350655
• Log P: 2.7719836
• 摩尔折射率: 108.9597 cm^3
• 极化性: 36.972282 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.0
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5