methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 646947
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N5/c1-17-7-9-22(10-8-17)28-15-20(14-27(3)16-21-11-12-24-25-21)23(26-28)19-6-4-5-18(2)13-19/h4-13,15H,14,16H2,1-3H3,(H,24,25)
• InChIKey: OTUNQKOFGZJYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})(2H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1667154
• LogD (pH = 7.4): 4.7344637
• Log P: 5.009038
• 摩尔折射率: 115.9865 cm^3
• 极化性: 45.442776 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.35
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6