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

• ChemBase编号: 726864
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cscc2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C18H17N3O2S/c1-23-14-4-2-3-12(9-14)17-15-10-21(7-5-16(15)19-20-17)18(22)13-6-8-24-11-13/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,19,20)
• InChIKey: CLLNMTNBIUZTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.686848
• LogD (pH = 7.4): 2.6869287
• Log P: 2.68693
• 摩尔折射率: 94.8605 cm^3
• 极化性: 36.47859 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: 3.08
• LOG S: -4.49
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2