[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 423161
• 分子式: C27H25N5
• 平均质量: 419.5209
• 单一同位素质量: 419.21099583
• SMILES: n1(c(c(cn1)C(NCc1cnc(c2c3c(ccc2)cccc3)nc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C27H25N5/c1-19(26-18-31-32(20(26)2)23-11-4-3-5-12-23)28-15-21-16-29-27(30-17-21)25-14-8-10-22-9-6-7-13-24(22)25/h3-14,16-19,28H,15H2,1-2H3
• InChIKey: PTDNNPQULRHUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-{[2-(1-naphthyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7927911
• LogD (pH = 7.4): 4.5395737
• Log P: 5.2101207
• 摩尔折射率: 140.3744 cm^3
• 极化性: 51.986378 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.63
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6