[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 775660
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c(n(nc1)C)C)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C13H21N5/c1-11-13(8-15-18(11)4)10-16(2)6-5-12-7-14-17(3)9-12/h7-9H,5-6,10H2,1-4H3
• InChIKey: COIPPRPKHVFIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1,5-dimethyl-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): -1.8934797
• LogD (pH = 7.4): -0.14240083
• Log P: 0.98305833
• 摩尔折射率: 96.9248 cm^3
• 极化性: 27.63228 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.37
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5