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

• ChemBase编号: 562131
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(cn(nc1)CC)CN(Cc1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C18H23N5/c1-3-22-15-18(11-20-22)13-21(2)12-16-6-4-7-17(10-16)14-23-9-5-8-19-23/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: OGROPOIMLBZTAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21288903
• LogD (pH = 7.4): 1.9617542
• Log P: 2.5761168
• 摩尔折射率: 116.3813 cm^3
• 极化性: 35.548 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: 1.89
• LOG S: -2.06
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7