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

• ChemBase编号: 494654
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(nn(c1)CCC)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CCCn1cc(c(n1)C)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H25N5/c1-4-10-23-15-18(16(2)21-23)14-22(3)13-17-7-5-8-19(12-17)24-11-6-9-20-24/h5-9,11-12,15H,4,10,13-14H2,1-3H3
• InChIKey: NMIRXFGUHHZNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1-propylpyrazol-4-yl)methyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5638833
• LogD (pH = 7.4): 2.3376262
• Log P: 3.1634948
• 摩尔折射率: 110.3425 cm^3
• 极化性: 38.08531 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: 3.22
• LOG S: -3.3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7