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

• ChemBase编号: 529860
• 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)CNC(Cn1cncc1)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C19H23N5/c1-3-10-24-13-18(16(2)22-24)12-21-19(14-23-11-9-20-15-23)17-7-5-4-6-8-17/h3-9,11,13,15,19,21H,1,10,12,14H2,2H3
• InChIKey: JLWLJQVJZXTMAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3745338
• LogD (pH = 7.4): 1.648109
• Log P: 2.5132418
• 摩尔折射率: 108.1869 cm^3
• 极化性: 37.16368 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: 1.58
• LOG S: -1.89
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8