1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 845481
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(C(=O)N2CCN(CC(F)(F)F)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O/c1-3-4-21-11(2)12(9-18-21)13(22)20-7-5-19(6-8-20)10-14(15,16)17/h9H,3-8,10H2,1-2H3
• InChIKey: NXLDWRUVIQNAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(2,2,2-trifluoroethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5801481
• LogD (pH = 7.4): 1.5802051
• Log P: 1.5802058
• 摩尔折射率: 89.7557 cm^3
• 极化性: 28.401619 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.54
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5