{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({1-[2-(trifluoromethyl)phenyl]ethyl})amine

• ChemBase编号: 746370
• 分子式: C17H20F3N3
• 平均质量: 323.3560096
• 单一同位素质量: 323.16093232
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C17H20F3N3/c1-4-9-23-11-14(12(2)22-23)10-21-13(3)15-7-5-6-8-16(15)17(18,19)20/h4-8,11,13,21H,1,9-10H2,2-3H3
• InChIKey: QIUGHHDFQBFJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({1-[2-(trifluoromethyl)phenyl]ethyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({1-[2-(trifluoromethyl)phenyl]ethyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0657276
• LogD (pH = 7.4): 2.7515178
• Log P: 3.8409712
• 摩尔折射率: 96.9687 cm^3
• 极化性: 31.782461 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 2.97
• LOG S: -3.08
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6