N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 609379
• 分子式: C18H16F3N5
• 平均质量: 359.3483496
• 单一同位素质量: 359.1357802
• SMILES: c1(nc(c2cc(C(F)(F)F)ccc2)cnn1)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc(c1)C(F)(F)F)Cc1ccncc1C
• InChI: InChI=1S/C18H16F3N5/c1-12-9-22-7-6-14(12)11-26(2)17-24-16(10-23-25-17)13-4-3-5-15(8-13)18(19,20)21/h3-10H,11H2,1-2H3
• InChIKey: GAWMYHNAGVNEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5122576
• LogD (pH = 7.4): 3.7825842
• Log P: 3.7879417
• 摩尔折射率: 95.195 cm^3
• 极化性: 34.856598 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.31
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4