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

• ChemBase编号: 541580
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCCC1OCCC1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCCC1CCCO1)C)C
• InChI: InChI=1S/C16H27N3O/c1-4-9-19-13-15(14(2)17-19)12-18(3)10-5-7-16-8-6-11-20-16/h4,13,16H,1,5-12H2,2-3H3
• InChIKey: PXSCLPAXTMSGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[3-(oxolan-2-yl)propyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80973214
• LogD (pH = 7.4): 0.90167826
• Log P: 2.201034
• 摩尔折射率: 95.023 cm^3
• 极化性: 32.244003 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.96
• LOG S: -1.89
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8