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

• ChemBase编号: 851948
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(ncc(c1)CCNCc1c(nn(c1)CC=C)C)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-3-11-23-15-18(16(2)22-23)13-20-10-9-17-12-21-24(14-17)19-7-5-4-6-8-19/h3-8,12,14-15,20H,1,9-11,13H2,2H3
• InChIKey: DDYOJJREBPYEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17516747
• LogD (pH = 7.4): 1.1865638
• Log P: 2.9210274
• 摩尔折射率: 109.6929 cm^3
• 极化性: 37.8554 Å^3

Provided by Chembridge

• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.7