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

• ChemBase编号: 735948
• 分子式: C16H12F3N5OS
• 平均质量: 379.3595896
• 单一同位素质量: 379.07146569
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N5OS/c17-16(18,19)10-3-1-9(2-4-10)14-11-7-24(6-5-12(11)20-22-14)15(25)13-8-26-23-21-13/h1-4,8H,5-7H2,(H,20,22)
• InChIKey: SMFRRZMNHKPMGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9165034
• LogD (pH = 7.4): 2.9165943
• Log P: 2.9165957
• 摩尔折射率: 91.1912 cm^3
• 极化性: 33.425606 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: 2.19
• LOG S: -5.32
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2