1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)piperidine

• ChemBase编号: 368648
• 分子式: C14H20F3N3O
• 平均质量: 303.3233096
• 单一同位素质量: 303.15584694
• SMILES: c1(C(=O)N2CCC(C(F)(F)F)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O/c1-3-6-20-10(2)12(9-18-20)13(21)19-7-4-11(5-8-19)14(15,16)17/h9,11H,3-8H2,1-2H3
• InChIKey: VCYGOBVNBXTWHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1926255
• LogD (pH = 7.4): 2.192669
• Log P: 2.1926696
• 摩尔折射率: 85.804 cm^3
• 极化性: 26.87753 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4