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

• ChemBase编号: 371881
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: n1(c(c(cn1)C(NCc1ccccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C19H21N3/c1-15(20-13-17-9-5-3-6-10-17)19-14-21-22(16(19)2)18-11-7-4-8-12-18/h3-12,14-15,20H,13H2,1-2H3
• InChIKey: RVTPICDSUOOGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0652788
• LogD (pH = 7.4): 2.6888888
• Log P: 3.9580226
• 摩尔折射率: 91.8488 cm^3
• 极化性: 35.903404 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.51
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5