[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(5-fluoro-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 724174
• 分子式: C15H18FN5
• 平均质量: 287.3353232
• 单一同位素质量: 287.15462382
• SMILES: c1(ncnn1CC)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: CCn1ncnc1CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C15H18FN5/c1-3-21-15(17-10-18-21)9-20(2)8-13-7-11-6-12(16)4-5-14(11)19-13/h4-7,10,19H,3,8-9H2,1-2H3
• InChIKey: BLFVRHALFSTDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.733397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3258086
• LogD (pH = 7.4): 1.9535335
• Log P: 1.9718956
• 摩尔折射率: 92.5468 cm^3
• 极化性: 31.346273 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.04
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5