N-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 431327
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN(C1CC1)Cc1cnn(c1)C)OC
• InChI: InChI=1S/C18H25N3O2S/c1-20-10-13(9-19-20)11-21(15-5-6-15)12-14-7-17(23-3)18(24-4)8-16(14)22-2/h7-10,15H,5-6,11-12H2,1-4H3
• InChIKey: UPBAVUSSULPCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[2,5-dimethoxy-4-(methylthio)benzyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3679276
• LogD (pH = 7.4): 2.7090971
• Log P: 2.8454149
• 摩尔折射率: 111.0132 cm^3
• 极化性: 38.413605 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.91
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8