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

• ChemBase编号: 537119
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1(nc(cc1C)C)C(CNCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C16H25N5/c1-6-7-20-11-16(15(5)19-20)10-17-9-14(4)21-13(3)8-12(2)18-21/h6,8,11,14,17H,1,7,9-10H2,2-5H3
• InChIKey: FBGXVLYRWIZESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)propyl]({[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]-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1204857
• LogD (pH = 7.4): 0.48638776
• Log P: 1.7991621
• 摩尔折射率: 109.116 cm^3
• 极化性: 32.916958 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.83
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7