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

• ChemBase编号: 410575
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(cn(nc1)CC=C)CN(CCc1cn(nc1)C)C
• Canonical SMILES: C=CCn1ncc(c1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C14H21N5/c1-4-6-19-12-14(9-16-19)10-17(2)7-5-13-8-15-18(3)11-13/h4,8-9,11-12H,1,5-7,10H2,2-3H3
• InChIKey: PSSCNADZQYEAED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2914983
• LogD (pH = 7.4): 0.47165406
• Log P: 1.5147468
• 摩尔折射率: 100.9378 cm^3
• 极化性: 29.392937 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 0.81
• LOG S: -0.78
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7