N-ethyl-5-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 388488
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nncc(n1)c1ccc(c(c1)F)OC)CCn1cccn1
• InChI: InChI=1S/C17H19FN6O/c1-3-23(9-10-24-8-4-7-20-24)17-21-15(12-19-22-17)13-5-6-16(25-2)14(18)11-13/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: XWQJKSFNCUYHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-ethyl-5-(3-fluoro-4-methoxyphenyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: N-ethyl-5-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4610612
• LogD (pH = 7.4): 2.4612877
• Log P: 2.4612906
• 摩尔折射率: 106.145 cm^3
• 极化性: 35.61894 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.48
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5