N,N-diethyl-1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]pyrrolidin-3-amine

• ChemBase编号: 558789
• 分子式: C17H22FN5
• 平均质量: 315.3884832
• 单一同位素质量: 315.18592395
• SMILES: c1(N2CC(CC2)N(CC)CC)nc(c2cc(F)ccc2)cnn1
• Canonical SMILES: CCN(C1CCN(C1)c1nncc(n1)c1cccc(c1)F)CC
• InChI: InChI=1S/C17H22FN5/c1-3-22(4-2)15-8-9-23(12-15)17-20-16(11-19-21-17)13-6-5-7-14(18)10-13/h5-7,10-11,15H,3-4,8-9,12H2,1-2H3
• InChIKey: CCAKPNHAJBCESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[5-(3-fluorophenyl)-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): -0.6521625
• LogD (pH = 7.4): 0.6887498
• Log P: 2.7130353
• 摩尔折射率: 92.0237 cm^3
• 极化性: 34.9283 Å^3
• 极化表面积: 45.15 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: 3.25
• LOG S: -2.74
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2