({1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 686563
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c1(n(ncn1)Cc1ccc(F)cc1)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1ncnn1Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C17H18FN5/c1-22(10-15-6-8-19-9-7-15)12-17-20-13-21-23(17)11-14-2-4-16(18)5-3-14/h2-9,13H,10-12H2,1H3
• InChIKey: FZJFHHSVAGIYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ({2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5787522
• LogD (pH = 7.4): 2.0905075
• Log P: 2.103125
• 摩尔折射率: 99.2899 cm^3
• 极化性: 33.00235 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -0.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6