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

• ChemBase编号: 540476
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C17H27N5/c1-7-9-21-11-16(12(3)19-21)10-18-13(4)17-14(5)20-22(8-2)15(17)6/h7,11,13,18H,1,8-10H2,2-6H3
• InChIKey: LFJNSOOIMXCRDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53391415
• LogD (pH = 7.4): 1.193122
• Log P: 2.0787222
• 摩尔折射率: 114.3882 cm^3
• 极化性: 34.756443 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: 1.17
• LOG S: -1.39
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7