[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(3,3,3-trifluoropropyl)amine

• ChemBase编号: 827758
• 分子式: C12H20F3N3
• 平均质量: 263.3025096
• 单一同位素质量: 263.16093232
• SMILES: n1c(cc([nH]1)CN(CCC(F)(F)F)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C12H20F3N3/c1-11(2,3)10-7-9(16-17-10)8-18(4)6-5-12(13,14)15/h7H,5-6,8H2,1-4H3,(H,16,17)
• InChIKey: JDDQPPFSBVXVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(3,3,3-trifluoropropyl)amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)(3,3,3-trifluoropropyl)amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,3,3-trifluoro-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 14.423918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.834856
• LogD (pH = 7.4): 2.990632
• Log P: 3.0717337
• 摩尔折射率: 66.3614 cm^3
• 极化性: 24.400265 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.94
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5