N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 327340
• 分子式: C18H17FN6OS
• 平均质量: 384.4305832
• 单一同位素质量: 384.11685841
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C18H17FN6OS/c1-2-24-11-21-23-16(24)7-8-20-17(26)15-10-27-18-22-14(9-25(15)18)12-5-3-4-6-13(12)19/h3-6,9-11H,2,7-8H2,1H3,(H,20,26)
• InChIKey: IXMGOHWKZZODCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.971132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4981334
• LogD (pH = 7.4): 1.4995425
• Log P: 1.4995605
• 摩尔折射率: 113.8009 cm^3
• 极化性: 38.28952 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.79
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6