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

• ChemBase编号: 357352
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: C(c1ccc(c2nc(nnc2)NCCC2N(CCC2)C)cc1)(F)(F)F
• Canonical SMILES: CN1CCCC1CCNc1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5/c1-25-10-2-3-14(25)8-9-21-16-23-15(11-22-24-16)12-4-6-13(7-5-12)17(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,23,24)
• InChIKey: FUVYADCJMLTIPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.854877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60459954
• LogD (pH = 7.4): 0.8964246
• Log P: 2.6766226
• 摩尔折射率: 93.559 cm^3
• 极化性: 34.407673 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.19
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5