[(1-benzyl-1H-pyrazol-4-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 381690
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-3-9-23-15-19(16(2)22-23)12-20-10-18-11-21-24(14-18)13-17-7-5-4-6-8-17/h3-8,11,14-15,20H,1,9-10,12-13H2,2H3
• InChIKey: VDLCWTDAZBNBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzyl-1H-pyrazol-4-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1-benzylpyrazol-4-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23605224
• LogD (pH = 7.4): 1.9702973
• Log P: 2.698881
• 摩尔折射率: 120.0922 cm^3
• 极化性: 37.155373 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.95
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8