N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 422191
• 分子式: C19H15F3N6OS
• 平均质量: 432.4222096
• 单一同位素质量: 432.09801479
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H15F3N6OS/c20-19(21,22)12-4-1-3-11(7-12)13-9-28-14(10-30-18(28)24-13)17(29)23-8-16-26-25-15-5-2-6-27(15)16/h1,3-4,7,9-10H,2,5-6,8H2,(H,23,29)
• InChIKey: FNDRJIZRULTVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.858747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.988964
• LogD (pH = 7.4): 1.9909289
• Log P: 1.990954
• 摩尔折射率: 117.4462 cm^3
• 极化性: 38.935013 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -7.2
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4