methyl 4-({[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate

• ChemBase编号: 366572
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: n1c(nncc1c1cc(F)ccc1)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C18H15FN4O2/c1-25-17(24)13-7-5-12(6-8-13)10-20-18-22-16(11-21-23-18)14-3-2-4-15(19)9-14/h2-9,11H,10H2,1H3,(H,20,22,23)
• InChIKey: DTPIFFUASVFIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.884618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1251683
• LogD (pH = 7.4): 3.1252549
• Log P: 3.1252573
• 摩尔折射率: 94.3439 cm^3
• 极化性: 35.257347 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.91
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5