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

• ChemBase编号: 772499
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1csnn1
• InChI: InChI=1S/C16H15N5O2S/c1-23-14-5-3-2-4-10(14)15-11-8-21(7-6-12(11)17-19-15)16(22)13-9-24-20-18-13/h2-5,9H,6-8H2,1H3,(H,17,19)
• InChIKey: UHVABFNDVJRDAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8810308
• LogD (pH = 7.4): 1.8810751
• Log P: 1.8810759
• 摩尔折射率: 91.6807 cm^3
• 极化性: 34.791363 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.28
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3