[(1-ethenyl-1H-pyrazol-4-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 712632
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1cn(nc1)C=C)C
• Canonical SMILES: C=Cn1ncc(c1)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C16H19N5/c1-4-21-11-13(9-17-21)10-19(2)12-16-18-14-7-5-6-8-15(14)20(16)3/h4-9,11H,1,10,12H2,2-3H3
• InChIKey: JCNZPBSEIOBVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethenyl-1H-pyrazol-4-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(1-ethenylpyrazol-4-yl)methyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-benzimidazol-2-yl)-N-[(1-vinyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1566346
• LogD (pH = 7.4): 2.10794
• Log P: 2.1547508
• 摩尔折射率: 94.9431 cm^3
• 极化性: 33.41118 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.81
• LOG S: -2.64
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5