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

• ChemBase编号: 835001
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ccccc1)CC#C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccccc1)CC#C)C
• InChI: InChI=1S/C18H21N3/c1-4-11-20(13-17-9-7-6-8-10-17)14-18-15-21(12-5-2)19-16(18)3/h1,5-10,15H,2,11-14H2,3H3
• InChIKey: ZZQFKWXBAPIDFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4875946
• LogD (pH = 7.4): 2.957759
• Log P: 3.1576788
• 摩尔折射率: 99.4511 cm^3
• 极化性: 33.450024 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.18
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8