N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 642403
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C15H20F3N5O2/c16-15(17,18)12-7-11(21-22-12)14(25)20-10-3-5-23(6-4-10)8-13(24)19-9-1-2-9/h7,9-10H,1-6,8H2,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: MKYXFJWSKBZFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.32039765
• Log P: -0.28775063
• 摩尔折射率: 84.6655 cm^3
• 极化性: 30.99954 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.392068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7472001

Provided by Chembridge

• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3