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

• ChemBase编号: 791080
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-3-7-22-11-14(12(2)21-22)10-20-9-13-5-4-6-15(8-13)23-16(17,18)19/h3-6,8,11,20H,1,7,9-10H2,2H3
• InChIKey: MLLPMUQGOYQOOD-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}({[3-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[3-(trifluoromethoxy)phenyl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2519813
• LogD (pH = 7.4): 2.954629
• Log P: 3.9776595
• 摩尔折射率: 89.6465 cm^3
• 极化性: 30.701895 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.96
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7