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

• ChemBase编号: 773036
• 分子式: C17H13F3N4OS
• 平均质量: 378.3715296
• 单一同位素质量: 378.07621672
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4OS/c18-17(19,20)12-3-1-10(2-4-12)15-22-14(9-26-15)16(25)24-6-5-13-11(8-24)7-21-23-13/h1-4,7,9H,5-6,8H2,(H,21,23)
• InChIKey: WDAJKGYSCXLWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3168144
• LogD (pH = 7.4): 3.316868
• Log P: 3.316869
• 摩尔折射率: 101.8733 cm^3
• 极化性: 33.58659 Å^3
• 极化表面积: 61.88 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: 2.41
• LOG S: -4.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3