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

• ChemBase编号: 413582
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CCC1CCOCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CCC1CCOCC1
• InChI: InChI=1S/C24H29N3O/c1-27(14-11-19-12-15-28-16-13-19)18-23-17-25-26-24(23)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,17,19H,11-16,18H2,1H3,(H,25,26)
• InChIKey: LGAYIYWLQUGZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-4-yl)ethyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[2-(oxan-4-yl)ethyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.473577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3356286
• LogD (pH = 7.4): 2.7088146
• Log P: 4.6875296
• 摩尔折射率: 116.16 cm^3
• 极化性: 47.253773 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.48
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7