N,N-diethyl-1-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}pyrrolidin-3-amine

• ChemBase编号: 731154
• 分子式: C18H22F3N5
• 平均质量: 365.3959896
• 单一同位素质量: 365.18273039
• SMILES: c1(N2CC(CC2)N(CC)CC)nc(c2ccc(C(F)(F)F)cc2)cnn1
• Canonical SMILES: CCN(C1CCN(C1)c1nncc(n1)c1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C18H22F3N5/c1-3-25(4-2)15-9-10-26(12-15)17-23-16(11-22-24-17)13-5-7-14(8-6-13)18(19,20)21/h5-8,11,15H,3-4,9-10,12H2,1-2H3
• InChIKey: ALISVGSYIOVYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08286237
• LogD (pH = 7.4): 1.4234746
• Log P: 3.4481819
• 摩尔折射率: 97.781 cm^3
• 极化性: 36.236668 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.99
• LOG S: -3.89
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2