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

• ChemBase编号: 720325
• 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(Cn1nccc1)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccccc1)Cn1cccn1)C
• InChI: InChI=1S/C19H23N5/c1-3-11-24-14-18(16(2)22-24)13-20-19(15-23-12-7-10-21-23)17-8-5-4-6-9-17/h3-10,12,14,19-20H,1,11,13,15H2,2H3
• InChIKey: YMIBZTUGUAHFQM-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}[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-phenyl-2-(pyrazol-1-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-phenyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38418913
• LogD (pH = 7.4): 2.1181638
• Log P: 2.8358958
• 摩尔折射率: 119.2388 cm^3
• 极化性: 37.157677 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: 1.99
• LOG S: -2.24
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8