N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 716506
• 分子式: C13H14F3N5OS
• 平均质量: 345.3433696
• 单一同位素质量: 345.08711575
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C13H14F3N5OS/c14-13(15,16)10-5-9(19-20-10)11(22)17-6-8-7-23-12(18-8)21-3-1-2-4-21/h5,7H,1-4,6H2,(H,17,22)(H,19,20)
• InChIKey: SXJLQEJIXWXPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.362775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.197316
• LogD (pH = 7.4): 2.1545138
• Log P: 2.1982753
• 摩尔折射率: 79.9414 cm^3
• 极化性: 28.38286 Å^3
• 极化表面积: 73.91 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: 0.5
• LOG S: -2.15
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5