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

• ChemBase编号: 823753
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: n1(c(c(cn1)C(NCc1c2c(ccc1OC)cccc2)C)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1CNC(c1cnn(c1C)c1ccccc1)C)cccc2
• InChI: InChI=1S/C24H25N3O/c1-17(22-16-26-27(18(22)2)20-10-5-4-6-11-20)25-15-23-21-12-8-7-9-19(21)13-14-24(23)28-3/h4-14,16-17,25H,15H2,1-3H3
• InChIKey: UQWLOYOOFLBKJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0748296
• LogD (pH = 7.4): 3.7803898
• Log P: 4.7898283
• 摩尔折射率: 114.7622 cm^3
• 极化性: 45.96803 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.55
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5