{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 335018
• 分子式: C20H25N3S
• 平均质量: 339.4976
• 单一同位素质量: 339.17691882
• SMILES: n1(c(c(cn1)C(NCCCSC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CSCCCNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H25N3S/c1-15(21-12-7-13-24-3)19-14-22-23(16(19)2)20-11-6-9-17-8-4-5-10-18(17)20/h4-6,8-11,14-15,21H,7,12-13H2,1-3H3
• InChIKey: MLISUWIEUVLYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: {1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}[3-(methylsulfanyl)propyl]amine
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1001631
• LogD (pH = 7.4): 2.3661954
• Log P: 4.2312627
• 摩尔折射率: 105.5237 cm^3
• 极化性: 42.444984 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: 4.44
• LOG S: -5.04
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6