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

• ChemBase编号: 417264
• 分子式: C21H17N5OS
• 平均质量: 387.45758
• 单一同位素质量: 387.11538119
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H17N5OS/c27-21(19-13-28-25-23-19)26-11-10-18-17(12-26)20(24-22-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,24)
• InChIKey: BCJKOZZYCZHTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• 别名: 3-(4-biphenylyl)-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: 14.064689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.68588
• LogD (pH = 7.4): 3.6859713
• Log P: 3.6859725
• 摩尔折射率: 110.3537 cm^3
• 极化性: 43.195004 Å^3
• 极化表面积: 74.77 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: 3.12
• LOG S: -5.69
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3