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

• ChemBase编号: 830176
• 分子式: C15H15FN6
• 平均质量: 298.3182032
• 单一同位素质量: 298.13422273
• SMILES: n1n(cc(c1)CNc1nc(c2cc(F)ccc2)cnn1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C15H15FN6/c1-2-22-10-11(8-19-22)7-17-15-20-14(9-18-21-15)12-4-3-5-13(16)6-12/h3-6,8-10H,2,7H2,1H3,(H,17,20,21)
• InChIKey: XPFNQZLLHLHMGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.735866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9062841
• LogD (pH = 7.4): 1.9064444
• Log P: 1.9064484
• 摩尔折射率: 95.9706 cm^3
• 极化性: 31.24821 Å^3
• 极化表面积: 68.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.47
• 极化表面积: 68.52 Å^2