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

• ChemBase编号: 357431
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@@H](c1ccccc1)NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C17H23N3/c1-4-11-20-13-16(14(3)19-20)12-18-17(5-2)15-9-7-6-8-10-15/h4,6-10,13,17-18H,1,5,11-12H2,2-3H3/t17-/m0/s1
• InChIKey: SOALEQSCPUJNTO-KRWDZBQOSA-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}[(1S)-1-phenylpropyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(1S)-1-phenylpropyl]amine
• 别名: (1S)-N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-phenylpropan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.50729716
• LogD (pH = 7.4): 2.0564146
• Log P: 3.4856453
• 摩尔折射率: 95.519 cm^3
• 极化性: 32.70975 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 2.61
• LOG S: -2.39
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7