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

• ChemBase编号: 546324
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)CC=C)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C21H27N3O3/c1-4-12-23-13-11-19-18(15-23)20(21(25)27-5-2)22-24(19)14-10-16-6-8-17(26-3)9-7-16/h4,6-9H,1,5,10-15H2,2-3H3
• InChIKey: YJZFDYYPFROKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-allyl-1-[2-(4-methoxyphenyl)ethyl]-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): 2.5312424
• LogD (pH = 7.4): 3.1865623
• Log P: 3.206539
• 摩尔折射率: 118.197 cm^3
• 极化性: 40.570377 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.03
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6