[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 716940
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: n1(nc(c(c1)CNCCc1c([nH]nc1C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CNCCc1c(C)n[nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C25H29N5/c1-17-10-11-18(2)24(14-17)30-16-22(25(29-30)21-8-6-5-7-9-21)15-26-13-12-23-19(3)27-28-20(23)4/h5-11,14,16,26H,12-13,15H2,1-4H3,(H,27,28)
• InChIKey: XYXZQOCGXPYJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl})amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1449187
• LogD (pH = 7.4): 3.207919
• Log P: 5.3255816
• 摩尔折射率: 125.3105 cm^3
• 极化性: 48.890648 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.76
• LOG S: -6.42
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7