N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 711686
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C17H20F3N5O/c18-17(19,20)15-9-13(23-24-15)16(26)22-11-14(12-5-4-6-21-10-12)25-7-2-1-3-8-25/h4-6,9-10,14H,1-3,7-8,11H2,(H,22,26)(H,23,24)
• InChIKey: DFIJYFNRRZTNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.424579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03327485
• LogD (pH = 7.4): 1.566803
• Log P: 1.6984774
• 摩尔折射率: 91.4867 cm^3
• 极化性: 33.504704 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6