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

• ChemBase编号: 390040
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1cc(c(cc1)O)OC)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(C/C=C/c1ccc(c(c1)OC)O)CC2)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-3-33-26(31)25-21-18-28(14-7-10-19-11-12-23(30)24(16-19)32-2)15-13-22(21)29(27-25)17-20-8-5-4-6-9-20/h4-12,16,30H,3,13-15,17-18H2,1-2H3/b10-7+
• InChIKey: IRNVBMNCFKUGRI-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-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: 9.992152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.409934
• LogD (pH = 7.4): 4.1876326
• Log P: 4.2174516
• 摩尔折射率: 141.1914 cm^3
• 极化性: 49.07822 Å^3
• 极化表面积: 76.82 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: 7
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.01
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6