methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 441770
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1(ncc(c1)CN(Cc1n[nH]c(c1)CCC)C)C(C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C15H25N5/c1-5-6-14-7-15(18-17-14)11-19(4)9-13-8-16-20(10-13)12(2)3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,17,18)
• InChIKey: JISZGJFNUQKWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4791514
• LogD (pH = 7.4): 2.3549325
• Log P: 2.392667
• 摩尔折射率: 94.724 cm^3
• 极化性: 31.472883 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.3
• LOG S: -2.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7