{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 738444
• 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(nn(c1)C)c1ccccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cn1nc(c(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C)c1ccccc1
• InChI: InChI=1S/C27H27N5/c1-19(28-16-23-18-31(3)30-27(23)22-11-5-4-6-12-22)25-17-29-32(20(25)2)26-15-9-13-21-10-7-8-14-24(21)26/h4-15,17-19,28H,16H2,1-3H3
• InChIKey: LFIJYJNRIYBDKS-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-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}[(1-methyl-3-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5871463
• LogD (pH = 7.4): 4.252718
• Log P: 5.4084353
• 摩尔折射率: 141.9666 cm^3
• 极化性: 53.051144 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: 4.34
• LOG S: -6.43
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6