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

• ChemBase编号: 332021
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(nc(cc1C)C)c1cc(CN(CCc2cn(nc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1nc(cc1C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N5/c1-15-10-16(2)24(21-15)19-7-5-6-17(11-19)13-22(3)9-8-18-12-20-23(4)14-18/h5-7,10-12,14H,8-9,13H2,1-4H3
• InChIKey: RLBURZRRHRKZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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): -0.59511346
• LogD (pH = 7.4): 0.74387896
• Log P: 2.772387
• 摩尔折射率: 110.9746 cm^3
• 极化性: 37.927803 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.98
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6