dimethyl(2-{[(3-methyl-1H-pyrazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine

• ChemBase编号: 502309
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H24N4S/c1-12-5-8-20-15(12)11-19(7-6-18(3)4)10-14-9-13(2)16-17-14/h5,8-9H,6-7,10-11H2,1-4H3,(H,16,17)
• InChIKey: OZRUVAVMNJSJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(3-methyl-1H-pyrazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methyl-2H-pyrazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(3-methyl-1H-pyrazol-5-yl)methyl]-N'-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.608882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8446688
• LogD (pH = 7.4): 0.70976764
• Log P: 2.4396183
• 摩尔折射率: 87.3199 cm^3
• 极化性: 32.99728 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.75
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7