[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4,4,4-trifluorobutan-2-yl)amine

• ChemBase编号: 717440
• 分子式: C12H20F3N3
• 平均质量: 263.3025096
• 单一同位素质量: 263.16093232
• SMILES: n1[nH]c(c(c1C)CCCNC(CC(F)(F)F)C)C
• Canonical SMILES: CC(CC(F)(F)F)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18)
• InChIKey: SPXFEYXQYQPIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4,4,4-trifluorobutan-2-yl)amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4,4,4-trifluorobutan-2-yl)amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.964117
• LogD (pH = 7.4): 0.37296805
• Log P: 2.274163
• 摩尔折射率: 66.4113 cm^3
• 极化性: 24.259905 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.0
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6