3-[2-fluoro-6-(propan-2-yloxy)phenyl]-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 782024
• 分子式: C14H19FN4O
• 平均质量: 278.3252632
• 单一同位素质量: 278.15428947
• SMILES: n1c(nn(c1N(C)C)C)c1c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1c1nc(n(n1)C)N(C)C)F)C
• InChI: InChI=1S/C14H19FN4O/c1-9(2)20-11-8-6-7-10(15)12(11)13-16-14(18(3)4)19(5)17-13/h6-9H,1-5H3
• InChIKey: FGRXCIRWEYVEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-6-(propan-2-yloxy)phenyl]-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-(2-fluoro-6-isopropoxyphenyl)-N,N,2-trimethyl-1,2,4-triazol-3-amine
• 别名: 3-(2-fluoro-6-isopropoxyphenyl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6298292
• LogD (pH = 7.4): 3.6298826
• Log P: 3.6298833
• 摩尔折射率: 99.2955 cm^3
• 极化性: 28.985548 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4