{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 843439
• 分子式: C15H18F4N4
• 平均质量: 330.3238328
• 单一同位素质量: 330.14675948
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(cc(C(F)(F)F)cc1)F)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H18F4N4/c1-10(2)23-9-20-21-14(23)8-22(3)7-11-4-5-12(6-13(11)16)15(17,18)19/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: GIVGSDLRPWYSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-fluoro-4-(trifluoromethyl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[2-fluoro-4-(trifluoromethyl)phenyl]methyl}[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.446293
• LogD (pH = 7.4): 2.6476903
• Log P: 2.65097
• 摩尔折射率: 81.9655 cm^3
• 极化性: 29.189173 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.99
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6