{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(4-methoxynaphthalen-1-yl)methyl]amine

• ChemBase编号: 657519
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: n1(c(c(cn1)C(NCc1c2c(c(cc1)OC)cccc2)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C24H24FN3O/c1-16(23-15-27-28(17(23)2)20-8-6-7-19(25)13-20)26-14-18-11-12-24(29-3)22-10-5-4-9-21(18)22/h4-13,15-16,26H,14H2,1-3H3
• InChIKey: BPFWDHSYOCIYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(4-methoxynaphthalen-1-yl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(4-methoxynaphthalen-1-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(4-methoxy-1-naphthyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9238642
• LogD (pH = 7.4): 3.4368699
• Log P: 4.93253
• 摩尔折射率: 114.9786 cm^3
• 极化性: 45.525703 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: 4.69
• LOG S: -5.92
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5