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

• ChemBase编号: 557068
• 分子式: C19H16FN5O2S
• 平均质量: 397.4260432
• 单一同位素质量: 397.100874
• SMILES: n12c(C(=O)N3Cc4c(n[nH]c4)CC3)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H16FN5O2S/c1-27-17-3-2-11(6-13(17)20)15-9-25-16(10-28-19(25)22-15)18(26)24-5-4-14-12(8-24)7-21-23-14/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,21,23)
• InChIKey: CGSOJYALCKZELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}imidazo[2,1-b][1,3]thiazole
• 别名: 5-{[6-(3-fluoro-4-methoxyphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1260898
• LogD (pH = 7.4): 2.127699
• Log P: 2.1277196
• 摩尔折射率: 114.7373 cm^3
• 极化性: 39.191334 Å^3
• 极化表面积: 75.52 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: 2.09
• LOG S: -3.88
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3