5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

• ChemBase编号: 702731
• 分子式: C14H12F3N5OS
• 平均质量: 355.3381896
• 单一同位素质量: 355.07146569
• SMILES: c12c(nn(c1sc(c2)C(=O)N1Cc2c([nH]cn2)CC1)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H12F3N5OS/c1-21-13-7(11(20-21)14(15,16)17)4-10(24-13)12(23)22-3-2-8-9(5-22)19-6-18-8/h4,6H,2-3,5H2,1H3,(H,18,19)
• InChIKey: JMWUQUXATRXMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole
• 别名: 5-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.13735
• LogD (pH = 7.4): 1.6518608
• Log P: 1.6685231
• 摩尔折射率: 91.9197 cm^3
• 极化性: 29.794626 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2