[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[4-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 353823
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: c1([nH]nc(c1)CN(Cc1ccc(SC)cc1)C)C1CC1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H21N3S/c1-19(10-12-3-7-15(20-2)8-4-12)11-14-9-16(18-17-14)13-5-6-13/h3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,17,18)
• InChIKey: YTKAECNPYDFROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[4-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[4-(methylsulfanyl)phenyl]methyl}amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-[4-(methylthio)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.073361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7528394
• LogD (pH = 7.4): 3.126551
• Log P: 3.2763193
• 摩尔折射率: 87.4805 cm^3
• 极化性: 33.39267 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.26
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6