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

• ChemBase编号: 794047
• 分子式: C19H16F3N5OS
• 平均质量: 419.4234496
• 单一同位素质量: 419.10276582
• SMILES: n12c(C(=O)N(Cc3cn(nc3)C)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F3N5OS/c1-25(8-12-7-23-26(2)9-12)17(28)16-11-29-18-24-15(10-27(16)18)13-3-5-14(6-4-13)19(20,21)22/h3-7,9-11H,8H2,1-2H3
• InChIKey: GWEHOQAYXPRCAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0728245
• LogD (pH = 7.4): 3.0744805
• Log P: 3.0745018
• 摩尔折射率: 126.5156 cm^3
• 极化性: 38.697968 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -6.21
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4