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

• ChemBase编号: 717088
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(c(n(nc1)C)C)CNc1nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCc1cnn(c1C)C
• InChI: InChI=1S/C16H17FN6O/c1-10-12(8-20-23(10)2)7-18-16-21-14(9-19-22-16)11-4-5-15(24-3)13(17)6-11/h4-6,8-9H,7H2,1-3H3,(H,18,21,22)
• InChIKey: PVLJULJAUPONOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.729652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5911746
• LogD (pH = 7.4): 1.5915241
• Log P: 1.5915306
• 摩尔折射率: 102.8349 cm^3
• 极化性: 33.70208 Å^3
• 极化表面积: 77.75 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.43
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4