N-methyl-N-(1-methylpyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 594722
• 分子式: C17H18F3N3OS
• 平均质量: 369.4045296
• 单一同位素质量: 369.11226787
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3OS/c1-22-8-7-13(9-22)23(2)16(24)14-10-25-15(21-14)11-3-5-12(6-4-11)17(18,19)20/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: MCTFNLXZVSRRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79069364
• LogD (pH = 7.4): 2.5448358
• Log P: 3.1853464
• 摩尔折射率: 101.4272 cm^3
• 极化性: 34.15936 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4