N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 663935
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H17F3N4OS/c16-15(17,18)13-8-12(20-21-13)14(23)19-10-3-5-22(6-4-10)9-11-2-1-7-24-11/h1-2,7-8,10H,3-6,9H2,(H,19,23)(H,20,21)
• InChIKey: JKSDSVOKBJZGBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.116868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6611051
• LogD (pH = 7.4): 1.0506544
• Log P: 1.4518558
• 摩尔折射率: 86.1533 cm^3
• 极化性: 31.317762 Å^3
• 极化表面积: 61.02 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: 1.11
• LOG S: -2.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5