3-[3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 409073
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(N2CC(CC2)COC)nc(c2ccc(C(F)(F)F)cc2)cnn1
• Canonical SMILES: COCC1CCN(C1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-24-10-11-6-7-23(9-11)15-21-14(8-20-22-15)12-2-4-13(5-3-12)16(17,18)19/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: OQDVZHVWTALKLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7863953
• LogD (pH = 7.4): 2.7864933
• Log P: 2.7864945
• 摩尔折射率: 86.2918 cm^3
• 极化性: 31.7945 Å^3
• 极化表面积: 51.14 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: 2.54
• LOG S: -4.71
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3