{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine

• ChemBase编号: 665995
• 分子式: C16H20F3N5
• 平均质量: 339.3587096
• 单一同位素质量: 339.16708033
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5/c1-4-7-24-10-13(12(3)23-24)9-20-6-5-15-21-11(2)8-14(22-15)16(17,18)19/h4,8,10,20H,1,5-7,9H2,2-3H3
• InChIKey: UVWWABMJTGNZCE-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}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3449052
• LogD (pH = 7.4): 1.270179
• Log P: 2.6942189
• 摩尔折射率: 97.6438 cm^3
• 极化性: 31.78715 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.13
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7