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

• ChemBase编号: 722325
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C20H25N3O3/c1-4-11-23-18-10-12-22(13-15-6-8-16(25-3)9-7-15)14-17(18)19(21-23)20(24)26-5-2/h4,6-9H,1,5,10-14H2,2-3H3
• InChIKey: OCKUUNJIFMVKEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.062052
• LogD (pH = 7.4): 2.8853035
• Log P: 2.9178777
• 摩尔折射率: 113.442 cm^3
• 极化性: 38.884007 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.63
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5