methyl({[3-methyl-1-phenyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 284701
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(n(nc(c1CNC)C)c1ccccc1)n1ncnc1
• Canonical SMILES: CNCc1c(C)nn(c1n1cncn1)c1ccccc1
• InChI: InChI=1S/C14H16N6/c1-11-13(8-15-2)14(19-10-16-9-17-19)20(18-11)12-6-4-3-5-7-12/h3-7,9-10,15H,8H2,1-2H3
• InChIKey: BGEMXHSOMSEDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-phenyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: methyl({[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]methyl})amine
• 别名: methyl({[3-methyl-1-phenyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazol-4-yl]methyl})amine

登记号

• MDL号: MFCD12573823
• PubChem SID: 180670232
• PubChem CID: 43282101

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.841017
• LogD (pH = 7.4): -0.4397901
• Log P: 1.2373732
• 摩尔折射率: 79.0483 cm^3
• 极化性: 29.88845 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.875

产品相关信息

• 纯度: 95%