[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl](3-phenylpropyl)amine

• ChemBase编号: 432944
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: n1(c(c(cn1)C(NCCCc1ccccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCCCc1ccccc1
• InChI: InChI=1S/C21H25N3/c1-17(22-15-9-12-19-10-5-3-6-11-19)21-16-23-24(18(21)2)20-13-7-4-8-14-20/h3-8,10-11,13-14,16-17,22H,9,12,15H2,1-2H3
• InChIKey: NWPIUUWEHUJODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl](3-phenylpropyl)amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl](3-phenylpropyl)amine
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5241953
• LogD (pH = 7.4): 2.6491044
• Log P: 4.6912527
• 摩尔折射率: 101.2048 cm^3
• 极化性: 39.519814 Å^3
• 极化表面积: 29.85 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: 4.57
• LOG S: -5.36
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7