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

• ChemBase编号: 440273
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(ncnn1C)C(NCc1c(nn(c1)CC=C)C)CC(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ncnn1C)CC(C)C)C
• InChI: InChI=1S/C16H26N6/c1-6-7-22-10-14(13(4)20-22)9-17-15(8-12(2)3)16-18-11-19-21(16)5/h6,10-12,15,17H,1,7-9H2,2-5H3
• InChIKey: PRUGQOUHPGXUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]({[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]-3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7067957
• LogD (pH = 7.4): 2.0468738
• Log P: 2.183929
• 摩尔折射率: 112.1482 cm^3
• 极化性: 34.030304 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.37
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 8