dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino}ethyl)amine

• ChemBase编号: 733200
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: n1(nccc1)c1cc(CN(Cc2c(ccs2)C)CCN(C)C)ccc1
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H26N4S/c1-17-8-13-25-20(17)16-23(12-11-22(2)3)15-18-6-4-7-19(14-18)24-10-5-9-21-24/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: DBSVDIJLFAOIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[3-(pyrazol-1-yl)phenyl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-[3-(1H-pyrazol-1-yl)benzyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5933488
• LogD (pH = 7.4): 2.176267
• Log P: 4.1698813
• 摩尔折射率: 107.5252 cm^3
• 极化性: 41.534702 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8