3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

• ChemBase编号: 727126
• 分子式: C14H17F3N6OS
• 平均质量: 374.3845896
• 单一同位素质量: 374.11366485
• SMILES: c1(nc(cs1)CNC(=O)Nc1cn(nc1)CC(F)(F)F)N1CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(F)(F)F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C14H17F3N6OS/c15-14(16,17)9-23-7-10(6-19-23)20-12(24)18-5-11-8-25-13(21-11)22-3-1-2-4-22/h6-8H,1-5,9H2,(H2,18,20,24)
• InChIKey: PBIPMIJUENSMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea
• IUPAC传统名: 3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-N'-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.385882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1464772
• LogD (pH = 7.4): 2.1468246
• Log P: 2.146872
• 摩尔折射率: 99.5896 cm^3
• 极化性: 31.46746 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.87
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6