5-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 664068
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(cc2)COC)C1)c1c(OC)cccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1OC
• InChI: InChI=1S/C20H21N3O3S/c1-25-12-13-7-8-18(27-13)20(24)23-10-9-16-15(11-23)19(22-21-16)14-5-3-4-6-17(14)26-2/h3-8H,9-12H2,1-2H3,(H,21,22)
• InChIKey: JBASKMURISKOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.779587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8275404
• LogD (pH = 7.4): 2.8275847
• Log P: 2.8275855
• 摩尔折射率: 105.9958 cm^3
• 极化性: 40.866875 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.96
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5