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

• ChemBase编号: 640163
• 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)CNCc1c(Cn2nccc2)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C19H23N5/c1-3-10-24-15-19(16(2)22-24)13-20-12-17-7-4-5-8-18(17)14-23-11-6-9-21-23/h3-9,11,15,20H,1,10,12-14H2,2H3
• InChIKey: XMGJDGHCNSMGEZ-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-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1508486
• LogD (pH = 7.4): 1.5001081
• Log P: 2.698881
• 摩尔折射率: 120.0922 cm^3
• 极化性: 37.154892 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: 1.61
• LOG S: -1.91
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8