N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 564727
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC1CN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(C1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H17FN4OS/c18-13-1-3-14(4-2-13)21-6-5-12(10-21)9-19-16(23)15-11-22-7-8-24-17(22)20-15/h1-4,7-8,11-12H,5-6,9-10H2,(H,19,23)
• InChIKey: NASPJXBHJMNKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-3-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3266077
• LogD (pH = 7.4): 2.3710375
• Log P: 2.3716345
• 摩尔折射率: 103.3997 cm^3
• 极化性: 33.756638 Å^3
• 极化表面积: 49.64 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.56
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4