methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 673734
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-16-12-23-21(25-16)15-27(2)14-20-13-24-26-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: GJOQQJILSQFAGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.401587
• LogD (pH = 7.4): 3.606914
• Log P: 3.7096674
• 摩尔折射率: 109.6744 cm^3
• 极化性: 44.400402 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6