N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 724806
• 分子式: C19H16F3N5OS
• 平均质量: 419.4234496
• 单一同位素质量: 419.10276582
• SMILES: n12c(C(=O)N(Cc3nc(c[nH]3)C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F3N5OS/c1-11-7-23-16(24-11)9-26(2)17(28)15-10-29-18-25-14(8-27(15)18)12-4-3-5-13(6-12)19(20,21)22/h3-8,10H,9H2,1-2H3,(H,23,24)
• InChIKey: GPENJPAPINIHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1028335
• LogD (pH = 7.4): 2.7134843
• Log P: 2.7327082
• 摩尔折射率: 114.4855 cm^3
• 极化性: 38.71051 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.76
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4