N-[1-(thian-4-yl)piperidin-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 789611
• 分子式: C15H21F3N4OS
• 平均质量: 362.4136496
• 单一同位素质量: 362.13881697
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H21F3N4OS/c16-15(17,18)13-9-12(20-21-13)14(23)19-10-1-5-22(6-2-10)11-3-7-24-8-4-11/h9-11H,1-8H2,(H,19,23)(H,20,21)
• InChIKey: SSTQUQGFQAOWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.216817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.926753
• LogD (pH = 7.4): -0.5848831
• Log P: 0.16051468
• 摩尔折射率: 89.1039 cm^3
• 极化性: 32.708664 Å^3
• 极化表面积: 61.02 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: 1.09
• LOG S: -2.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4