4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole

• ChemBase编号: 603929
• 分子式: C15H13N5OS
• 平均质量: 311.36162
• 单一同位素质量: 311.08408106
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C15H13N5OS/c21-15(13-9-22-19-17-13)20-7-6-12-11(8-20)14(18-16-12)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,16,18)
• InChIKey: INNDOFMAOOBCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole
• IUPAC传统名: 4-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole
• 别名: 3-phenyl-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: 14.066689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.038654
• LogD (pH = 7.4): 2.0387459
• Log P: 2.038747
• 摩尔折射率: 85.2175 cm^3
• 极化性: 32.252125 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.88
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2