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

• ChemBase编号: 655298
• 分子式: C17H17N3O3S2
• 平均质量: 375.46518
• 单一同位素质量: 375.07113342
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1ccc(cc1)OC)c1ccsc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1CN(CC2)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C17H17N3O3S2/c1-23-13-4-2-12(3-5-13)17-15-10-20(8-6-16(15)18-19-17)25(21,22)14-7-9-24-11-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19)
• InChIKey: KGBDOOAYFAZANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.442215
• LogD (pH = 7.4): 2.442319
• Log P: 2.4423203
• 摩尔折射率: 97.94 cm^3
• 极化性: 38.940113 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.79
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3