3-methyl-N-{1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 695186
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC(F)(F)F)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C16H23F3N4O2/c1-11(2)9-14(24)21-13-3-6-20-23(13)12-4-7-22(8-5-12)15(25)10-16(17,18)19/h3,6,11-12H,4-5,7-10H2,1-2H3,(H,21,24)
• InChIKey: NWTISNCNKVNYGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4788177
• LogD (pH = 7.4): 1.4787452
• Log P: 1.4788942
• 摩尔折射率: 98.1359 cm^3
• 极化性: 32.164112 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.09
• LOG S: -5.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4