[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl](2-phenylethyl)amine

• ChemBase编号: 769724
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: n1(c(c(cn1)C(NCCc1ccccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C20H23N3/c1-16(21-14-13-18-9-5-3-6-10-18)20-15-22-23(17(20)2)19-11-7-4-8-12-19/h3-12,15-16,21H,13-14H2,1-2H3
• InChIKey: HTSQGGRJFWTMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl](2-phenylethyl)amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl](2-phenylethyl)amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0905819
• LogD (pH = 7.4): 2.2650309
• Log P: 4.2466836
• 摩尔折射率: 96.6038 cm^3
• 极化性: 37.671993 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 4.19
• LOG S: -4.92
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6