N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 617692
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: c1([nH]nc(c1)CNc1nc(c2cc(F)ccc2)cnn1)C(C)(C)C
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H19FN6/c1-17(2,3)15-8-13(22-23-15)9-19-16-21-14(10-20-24-16)11-5-4-6-12(18)7-11/h4-8,10H,9H2,1-3H3,(H,22,23)(H,19,21,24)
• InChIKey: LCDMFWCSQDWAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.868424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.972291
• LogD (pH = 7.4): 2.972477
• Log P: 2.9724936
• 摩尔折射率: 94.0272 cm^3
• 极化性: 34.927868 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 3.22
• LOG S: -5.27
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5