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

• ChemBase编号: 502920
• 分子式: C15H14F3N3OS
• 平均质量: 341.3513696
• 单一同位素质量: 341.08096774
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)N[C@H]1CNCC1
• InChI: InChI=1S/C15H14F3N3OS/c16-15(17,18)10-3-1-9(2-4-10)14-21-12(8-23-14)13(22)20-11-5-6-19-7-11/h1-4,8,11,19H,5-7H2,(H,20,22)/t11-/m1/s1
• InChIKey: HNCAJOGPABDLNA-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.942139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6542223
• LogD (pH = 7.4): -0.23288448
• Log P: 2.5786226
• 摩尔折射率: 91.2358 cm^3
• 极化性: 30.525368 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 2.67
• LOG S: -3.97
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4