benzyl({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 588354
• 分子式: C23H23N3
• 平均质量: 341.44882
• 单一同位素质量: 341.18919775
• SMILES: n1(c(c(cn1)C(NCc1ccccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C23H23N3/c1-17(24-15-19-9-4-3-5-10-19)22-16-25-26(18(22)2)23-14-8-12-20-11-6-7-13-21(20)23/h3-14,16-17,24H,15H2,1-2H3
• InChIKey: OQJWRTPMUGOCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: benzyl({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: N-benzyl-1-[5-methyl-1-(1-naphthyl)-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): 2.0549738
• LogD (pH = 7.4): 3.678735
• Log P: 4.9474993
• 摩尔折射率: 108.299 cm^3
• 极化性: 43.521473 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: 4.42
• LOG S: -5.49
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5