[2-(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: 383988
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1c([nH]nc1C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5/c1-5-8-20-10-14(11(2)19-20)9-16-7-6-15-12(3)17-18-13(15)4/h5,10,16H,1,6-9H2,2-4H3,(H,17,18)
• InChIKey: MXEMNPJKNPYEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(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: [2-(3,5-dimethyl-1H-pyrazol-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]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6381313
• LogD (pH = 7.4): -0.30053958
• Log P: 1.4703245
• 摩尔折射率: 94.7598 cm^3
• 极化性: 31.07586 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 1.02
• LOG S: -1.06
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7