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

• ChemBase编号: 847790
• 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)c2c(ccs2)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C19H19N3O2S/c1-12-8-10-25-18(12)19(23)22-9-7-16-15(11-22)17(21-20-16)13-3-5-14(24-2)6-4-13/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,21)
• InChIKey: UTYBOQGDMBEWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.332684
• LogD (pH = 7.4): 3.3327892
• Log P: 3.3327906
• 摩尔折射率: 99.6858 cm^3
• 极化性: 38.237812 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.84
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3