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

• ChemBase编号: 790800
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: c1([nH]nc(c1)C)CN(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H21N3S/c1-12-9-14(18-17-12)11-19(15-5-6-15)10-13-3-7-16(20-2)8-4-13/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,17,18)
• InChIKey: DFVZTZDBSRHKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[4-(methylthio)benzyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.608671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.139162
• LogD (pH = 7.4): 2.758387
• Log P: 3.0884526
• 摩尔折射率: 87.3398 cm^3
• 极化性: 33.39235 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: 3.02
• LOG S: -2.87
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6