benzyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 349233
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCc1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CNCc1ccccc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H23N3O/c1-27-18-21(17-25-16-19-8-4-2-5-9-19)24(26-27)20-12-14-23(15-13-20)28-22-10-6-3-7-11-22/h2-15,18,25H,16-17H2,1H3
• InChIKey: CENNNSPNLGCSJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.174687
• LogD (pH = 7.4): 3.639151
• Log P: 5.217291
• 摩尔折射率: 123.827 cm^3
• 极化性: 45.08792 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.04
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7