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

• ChemBase编号: 840788
• 分子式: C15H12ClN5OS
• 平均质量: 345.80668
• 单一同位素质量: 345.04510871
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1csnn1
• InChI: InChI=1S/C15H12ClN5OS/c16-10-3-1-9(2-4-10)14-11-7-21(6-5-12(11)17-19-14)15(22)13-8-23-20-18-13/h1-4,8H,5-7H2,(H,17,19)
• InChIKey: YYGHWEBNGGXMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• 别名: 3-(4-chlorophenyl)-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: 14.064638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6426992
• LogD (pH = 7.4): 2.6427906
• Log P: 2.6427917
• 摩尔折射率: 90.0223 cm^3
• 极化性: 34.15379 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: 1.99
• LOG S: -4.61
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2