3-[(4-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 586150
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cscc2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c2c1CN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C19H19N3O2S/c1-24-15-4-2-13(3-5-15)10-18-16-11-22(8-6-17(16)20-21-18)19(23)14-7-9-25-12-14/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: QLXARHYBWZLLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-methoxybenzyl)-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.258697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.619266
• LogD (pH = 7.4): 2.6195605
• Log P: 2.6195643
• 摩尔折射率: 99.4097 cm^3
• 极化性: 36.89979 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4