{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine

• ChemBase编号: 769346
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: c1(c(n(nc1)CC=C)C)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1cnn(c1C)CC=C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H25N3/c1-4-13-22(15-9-12-19-10-7-6-8-11-19)17-20-16-21-23(14-5-2)18(20)3/h5-8,10-11,16H,2,4,13-15,17H2,1,3H3
• InChIKey: VMSCHAYTZOZNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine
• IUPAC传统名: {[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine
• 别名: N-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-N-propylprop-2-yn-1-amine

理论计算性质

JChem

• 摩尔折射率: 107.3336 cm^3
• 极化性: 37.137592 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.246195
• LogD (pH = 7.4): 3.9269366
• Log P: 4.350961

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.73