4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 825474
• 分子式: C17H14FN7S
• 平均质量: 367.4033632
• 单一同位素质量: 367.1015427
• SMILES: c1(nnn(c1)Cc1nc2n(c1)CCS2)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)Cc1cn2c(n1)SCC2)n1cccn1
• InChI: InChI=1S/C17H14FN7S/c18-12-2-3-16(25-5-1-4-19-25)14(8-12)15-11-24(22-21-15)10-13-9-23-6-7-26-17(23)20-13/h1-5,8-9,11H,6-7,10H2
• InChIKey: NTNQIQGUTRMOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazole
• 别名: 6-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0333107
• LogD (pH = 7.4): 3.0736926
• Log P: 3.074234
• 摩尔折射率: 109.069 cm^3
• 极化性: 38.062145 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4