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

• ChemBase编号: 391137
• 分子式: C25H23N5
• 平均质量: 393.48362
• 单一同位素质量: 393.19534576
• SMILES: c1(c(c[nH]n1)CNC(Cn1cncc1)c1ccccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1ccc(cc1)C(Cn1ccnc1)NCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C25H23N5/c1-2-8-20(9-3-1)24(17-30-14-13-26-18-30)27-15-21-16-28-29-25(21)23-12-6-10-19-7-4-5-11-22(19)23/h1-14,16,18,24,27H,15,17H2,(H,28,29)
• InChIKey: PZMYHOFYIMAKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)-1-phenylethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(imidazol-1-yl)-1-phenylethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-(1H-imidazol-1-yl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-1-phenylethanamine

理论计算性质

JChem

• Acid pKa: 14.396597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.358767
• LogD (pH = 7.4): 3.3365712
• Log P: 4.549498
• 摩尔折射率: 120.4311 cm^3
• 极化性: 48.73304 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.53
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7