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

• ChemBase编号: 772936
• 分子式: C15H15FN6
• 平均质量: 298.3182032
• 单一同位素质量: 298.13422273
• SMILES: c1(n(ccn1)CC)CNc1nc(c2cc(F)ccc2)cnn1
• Canonical SMILES: CCn1ccnc1CNc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C15H15FN6/c1-2-22-7-6-17-14(22)10-18-15-20-13(9-19-21-15)11-4-3-5-12(16)8-11/h3-9H,2,10H2,1H3,(H,18,20,21)
• InChIKey: VOWGUGHBNQOBNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.20984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1193821
• LogD (pH = 7.4): 1.6398654
• Log P: 1.6569608
• 摩尔折射率: 84.2457 cm^3
• 极化性: 31.255573 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.13
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4