[(1-methyl-1H-pyrazol-4-yl)methyl][(3-methyl-1H-pyrazol-5-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 836233
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(cn(nc1)C)CN(Cc1[nH]nc(c1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H23N5/c1-11(2)7-19(9-13-6-15-18(4)8-13)10-14-5-12(3)16-17-14/h5-6,8,11H,7,9-10H2,1-4H3,(H,16,17)
• InChIKey: FJBPWFQPMPRUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl][(3-methyl-1H-pyrazol-5-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(5-methyl-2H-pyrazol-3-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.608907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4203054
• LogD (pH = 7.4): 1.254359
• Log P: 1.6668342
• 摩尔折射率: 90.0173 cm^3
• 极化性: 29.62949 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.68
• LOG S: -1.54
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6