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

• ChemBase编号: 433758
• 分子式: C25H24N6
• 平均质量: 408.49826
• 单一同位素质量: 408.2062448
• SMILES: n1(c(c(cn1)C(NCc1n(c2ncccn2)ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1cccn1c1ncccn1
• InChI: InChI=1S/C25H24N6/c1-18(28-16-21-10-6-15-30(21)25-26-13-7-14-27-25)23-17-29-31(19(23)2)24-12-5-9-20-8-3-4-11-22(20)24/h3-15,17-18,28H,16H2,1-2H3
• InChIKey: BRXCHWDIGCCVAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9850464
• LogD (pH = 7.4): 3.713102
• Log P: 4.584295
• 摩尔折射率: 134.5392 cm^3
• 极化性: 48.933273 Å^3
• 极化表面积: 60.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.72
• 极化表面积: 60.56 Å^2