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

• ChemBase编号: 615196
• 分子式: C27H27N5
• 平均质量: 421.53678
• 单一同位素质量: 421.22664589
• SMILES: n1(c(c(cn1)C(NCc1c(cc(n2nccc2)cc1)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C27H27N5/c1-19-16-24(31-15-7-14-29-31)13-12-23(19)17-28-20(2)26-18-30-32(21(26)3)27-11-6-9-22-8-4-5-10-25(22)27/h4-16,18,20,28H,17H2,1-3H3
• InChIKey: JILMKBDFIKDCRO-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}({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6160922
• LogD (pH = 7.4): 4.2107296
• Log P: 5.546739
• 摩尔折射率: 131.7019 cm^3
• 极化性: 52.331158 Å^3
• 极化表面积: 47.67 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: 4.93
• LOG S: -7.08
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6