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

• ChemBase编号: 740118
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: c1(c(n(nc1)CCC)C)CN(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CCCn1ncc(c1C)CN(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H27N3S/c1-4-11-22-15(2)17(12-20-22)14-21(18-7-8-18)13-16-5-9-19(23-3)10-6-16/h5-6,9-10,12,18H,4,7-8,11,13-14H2,1-3H3
• InChIKey: NRFUYVYXPZVRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(5-methyl-1-propyl-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): 1.8181005
• LogD (pH = 7.4): 3.5763705
• Log P: 4.2396493
• 摩尔折射率: 112.5091 cm^3
• 极化性: 38.846413 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.05
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8