3-[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]-1-phenylpropan-1-ol

• ChemBase编号: 728651
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCC(c1ccccc1)O)C)C
• InChI: InChI=1S/C18H25N3O/c1-4-11-21-14-17(15(2)19-21)13-20(3)12-10-18(22)16-8-6-5-7-9-16/h4-9,14,18,22H,1,10-13H2,2-3H3
• InChIKey: IDISSWRUKPPPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino]-1-phenylpropan-1-ol
• 别名: 3-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.443496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27921185
• LogD (pH = 7.4): 1.4950011
• Log P: 2.3592205
• 摩尔折射率: 102.6988 cm^3
• 极化性: 35.138203 Å^3
• 极化表面积: 41.29 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: 2.47
• LOG S: -2.48
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8