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

• ChemBase编号: 318014
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(nn(c1CCN(C2)C(CCO)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: OCCC(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)OCC)C
• InChI: InChI=1S/C20H27N3O3/c1-3-26-20(25)19-17-14-22(15(2)10-12-24)11-9-18(17)23(21-19)13-16-7-5-4-6-8-16/h4-8,15,24H,3,9-14H2,1-2H3
• InChIKey: JLCLZBVRTBEHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(4-hydroxybutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(4-hydroxybutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(3-hydroxy-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.924616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.736288
• LogD (pH = 7.4): 2.0161693
• Log P: 2.1307318
• 摩尔折射率: 113.3926 cm^3
• 极化性: 38.992874 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.73
• LOG S: -3.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6