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

• ChemBase编号: 780976
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: c1(c(ccs1)C)CN(Cc1cc(Cn2nccc2)ccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H28N4S/c1-18-8-13-26-21(18)17-24(12-11-23(2)3)15-19-6-4-7-20(14-19)16-25-10-5-9-22-25/h4-10,13-14H,11-12,15-17H2,1-3H3
• InChIKey: HUHMSUVBTHNOJI-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-ylmethyl)phenyl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[3-(pyrazol-1-ylmethyl)phenyl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-[3-(1H-pyrazol-1-ylmethyl)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): 0.7316793
• LogD (pH = 7.4): 2.3298547
• Log P: 4.2363963
• 摩尔折射率: 122.6795 cm^3
• 极化性: 42.60505 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.4
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9