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

• ChemBase编号: 536945
• 分子式: C25H23N5
• 平均质量: 393.48362
• 单一同位素质量: 393.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H23N5/c1-30(17-24-27-22-9-5-6-10-23(22)28-24)16-21-15-26-29-25(21)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-15H,16-17H2,1H3,(H,26,29)(H,27,28)
• InChIKey: FZRAHXBJFOPBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: (1H-benzimidazol-2-ylmethyl){[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 11.479992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3549259
• LogD (pH = 7.4): 4.797244
• Log P: 4.9830256
• 摩尔折射率: 121.0386 cm^3
• 极化性: 50.262123 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: 4.95
• LOG S: -4.97
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6