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

• ChemBase编号: 374089
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: c1(c(nn(c1)CC=C)C)CNC(C1=CCCCC1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(C1=CCCCC1)C)C
• InChI: InChI=1S/C16H25N3/c1-4-10-19-12-16(14(3)18-19)11-17-13(2)15-8-6-5-7-9-15/h4,8,12-13,17H,1,5-7,9-11H2,2-3H3
• InChIKey: FICPLRPFQGRUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.050070595
• LogD (pH = 7.4): 1.6025331
• Log P: 3.0253072
• 摩尔折射率: 92.9004 cm^3
• 极化性: 31.337542 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.9
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6