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

• ChemBase编号: 678565
• 分子式: C17H14F3N5OS
• 平均质量: 393.3861696
• 单一同位素质量: 393.08711575
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1c(c(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5OS/c1-9-10(3-2-4-12(9)17(18,19)20)15-11-7-25(6-5-13(11)21-23-15)16(26)14-8-27-24-22-14/h2-4,8H,5-7H2,1H3,(H,21,23)
• InChIKey: GKCWLAZEBRLQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-methyl-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole
• IUPAC传统名: 4-{3-[2-methyl-3-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-thiadiazole
• 别名: 3-[2-methyl-3-(trifluoromethyl)phenyl]-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: 14.0572195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4299278
• LogD (pH = 7.4): 3.4300158
• Log P: 3.430017
• 摩尔折射率: 96.2324 cm^3
• 极化性: 35.170113 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: 2.39
• LOG S: -4.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2