2,2-dimethyl-5-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)pentan-1-ol

• ChemBase编号: 628243
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCC(CO)(C)C
• Canonical SMILES: OCC(CCCNCc1cn(nc1C)CC=C)(C)C
• InChI: InChI=1S/C15H27N3O/c1-5-9-18-11-14(13(2)17-18)10-16-8-6-7-15(3,4)12-19/h5,11,16,19H,1,6-10,12H2,2-4H3
• InChIKey: MBLFJAKLUARSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)pentan-1-ol
• IUPAC传统名: 2,2-dimethyl-5-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)pentan-1-ol
• 别名: 5-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-2,2-dimethylpentan-1-ol

理论计算性质

JChem

• Acid pKa: 17.999702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2529124
• LogD (pH = 7.4): -0.05213178
• Log P: 1.8968375
• 摩尔折射率: 91.2366 cm^3
• 极化性: 31.059242 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.45
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9