5-(4-fluorophenyl)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4-triazine

• ChemBase编号: 321857
• 分子式: C19H16F2N4
• 平均质量: 338.3539464
• 单一同位素质量: 338.13430297
• SMILES: c1(N2C(c3ccc(cc3)F)CCC2)nc(c2ccc(cc2)F)cnn1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H16F2N4/c20-15-7-3-13(4-8-15)17-12-22-24-19(23-17)25-11-1-2-18(25)14-5-9-16(21)10-6-14/h3-10,12,18H,1-2,11H2
• InChIKey: ZSGFFNVUMAGDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(4-fluorophenyl)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4-triazine
• 别名: 5-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.365218
• LogD (pH = 7.4): 4.3653116
• Log P: 4.3653126
• 摩尔折射率: 93.981 cm^3
• 极化性: 35.280487 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.69
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3