3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

• ChemBase编号: 366522
• 分子式: C19H14F3N5OS
• 平均质量: 417.4075696
• 单一同位素质量: 417.08711575
• SMILES: n12c(C(=O)N3Cc4c(n[nH]c4)CC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H14F3N5OS/c20-19(21,22)13-3-1-11(2-4-13)15-9-27-16(10-29-18(27)24-15)17(28)26-6-5-14-12(8-26)7-23-25-14/h1-4,7,9-10H,5-6,8H2,(H,23,25)
• InChIKey: SBGYLVQWAXVWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole
• 别名: 5-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0188968
• LogD (pH = 7.4): 3.0205166
• Log P: 3.0205376
• 摩尔折射率: 114.0314 cm^3
• 极化性: 38.067024 Å^3
• 极化表面积: 66.29 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: 3.27
• LOG S: -5.04
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2