methyl[1-(pyridin-3-yl)ethyl]{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 462653
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(ncnc1)c1ccc(CN(C(c2cnccc2)C)C)cc1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H19N5/c1-14(16-4-3-9-18-10-16)21(2)11-15-5-7-17(8-6-15)22-13-19-12-20-22/h3-10,12-14H,11H2,1-2H3
• InChIKey: JPSLWERXQHBIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-3-yl)ethyl]{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(pyridin-3-yl)ethyl]{[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-pyridin-3-yl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55609214
• LogD (pH = 7.4): 1.209147
• Log P: 2.237317
• 摩尔折射率: 89.011 cm^3
• 极化性: 34.126934 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.11
• LOG S: -0.83
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5