N-{1-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 431483
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(c(c2)F)F)F)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C19H19F3N4O2/c20-14-10-16(22)15(21)9-13(14)19(28)25-7-4-12(5-8-25)26-17(3-6-23-26)24-18(27)11-1-2-11/h3,6,9-12H,1-2,4-5,7-8H2,(H,24,27)
• InChIKey: DLPINGVIZCQPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(2,4,5-trifluorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.04381
• LogD (pH = 7.4): 2.0438828
• Log P: 2.0438843
• 摩尔折射率: 107.5189 cm^3
• 极化性: 35.141487 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -6.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4