N-[(2S)-pyrrolidin-2-ylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 612045
• 分子式: C16H16F3N3OS
• 平均质量: 355.3779496
• 单一同位素质量: 355.09661781
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC[C@H]1NCCC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NC[C@@H]1CCCN1
• InChI: InChI=1S/C16H16F3N3OS/c17-16(18,19)11-5-3-10(4-6-11)15-22-13(9-24-15)14(23)21-8-12-2-1-7-20-12/h3-6,9,12,20H,1-2,7-8H2,(H,21,23)/t12-/m0/s1
• InChIKey: CBSKSJQGWZQFOP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-pyrrolidin-2-ylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2S)-pyrrolidin-2-ylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[(2S)-2-pyrrolidinylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1395275
• LogD (pH = 7.4): 0.19612817
• Log P: 3.0959852
• 摩尔折射率: 95.8804 cm^3
• 极化性: 32.341015 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.27
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5