N,N-diethyl-3-[({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]pyridin-2-amine

• ChemBase编号: 597643
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(nccc1)c1cc(CNCc2c(nccc2)N(CC)CC)ccc1
• Canonical SMILES: CCN(c1ncccc1CNCc1cccc(c1)n1cccn1)CC
• InChI: InChI=1S/C20H25N5/c1-3-24(4-2)20-18(9-6-11-22-20)16-21-15-17-8-5-10-19(14-17)25-13-7-12-23-25/h5-14,21H,3-4,15-16H2,1-2H3
• InChIKey: IQZKLVUXFFODQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-[({[3-(pyrazol-1-yl)phenyl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-diethyl-3-({[3-(1H-pyrazol-1-yl)benzyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66673833
• LogD (pH = 7.4): 2.367112
• Log P: 3.5403311
• 摩尔折射率: 104.3627 cm^3
• 极化性: 39.852722 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.2
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5