methyl[(3-methyl-1H-pyrazol-4-yl)methyl]{[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 418792
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: c1(c(n[nH]c1)C)CN(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3/c1-10-12(7-18-19-10)9-20(2)8-11-3-5-13(6-4-11)14(15,16)17/h3-7H,8-9H2,1-2H3,(H,18,19)
• InChIKey: DYMAOJSTDWKOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-pyrazol-4-yl)methyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1H-pyrazol-4-yl)methyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-1H-pyrazol-4-yl)-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.941817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.66712356
• LogD (pH = 7.4): 2.3999722
• Log P: 2.9525182
• 摩尔折射率: 73.4659 cm^3
• 极化性: 26.55852 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.8
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5