{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 834680
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(c(c(cn1)C(NCc1c(n2nccc2)cc(cc1C)C)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C24H27N5/c1-17-13-18(2)22(24(14-17)28-12-8-11-26-28)15-25-19(3)23-16-27-29(20(23)4)21-9-6-5-7-10-21/h5-14,16,19,25H,15H2,1-4H3
• InChIKey: JORZPSSEKOIOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1051533
• LogD (pH = 7.4): 3.6675599
• Log P: 5.070684
• 摩尔折射率: 120.2929 cm^3
• 极化性: 46.4968 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: 4.25
• LOG S: -6.1
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6