N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 325978
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: c1(cn(nc1)CC)CN(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H23N3S/c1-3-20-13-15(10-18-20)12-19(16-6-7-16)11-14-4-8-17(21-2)9-5-14/h4-5,8-10,13,16H,3,6-7,11-12H2,1-2H3
• InChIKey: BDLBJFBYZWCCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(methylthio)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1681422
• LogD (pH = 7.4): 2.9143538
• Log P: 3.5175655
• 摩尔折射率: 102.8354 cm^3
• 极化性: 35.23633 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.21
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7