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

• ChemBase编号: 703097
• 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(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-26(16-21-23-12-13-27(21)2)15-20-14-24-25-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,24,25)
• InChIKey: YWBRBILLNSCTJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.584258
• LogD (pH = 7.4): 3.704185
• Log P: 3.8019733
• 摩尔折射率: 109.9796 cm^3
• 极化性: 44.395187 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.98
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6