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

• ChemBase编号: 533556
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c(oc(c1)C)C)c1nc(N2CC(c3ccc(cc3)F)CC2)nnc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)c1nncc(n1)c1cc(oc1C)C
• InChI: InChI=1S/C19H19FN4O/c1-12-9-17(13(2)25-12)18-10-21-23-19(22-18)24-8-7-15(11-24)14-3-5-16(20)6-4-14/h3-6,9-10,15H,7-8,11H2,1-2H3
• InChIKey: CLSNBPZIMDBCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4-triazine
• 别名: 5-(2,5-dimethyl-3-furyl)-3-[3-(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): 3.4764829
• LogD (pH = 7.4): 3.476515
• Log P: 3.4765155
• 摩尔折射率: 96.8612 cm^3
• 极化性: 35.95696 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.6
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3