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

• ChemBase编号: 680603
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: c1(n(nc(c1)C)C)CN(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cc(nn1C)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H26N4S/c1-13-10-15(19(5)17-13)11-20(9-8-18(3)4)12-16-7-6-14(2)21-16/h6-7,10H,8-9,11-12H2,1-5H3
• InChIKey: SEBCDVUOYSAUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2,5-dimethylpyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]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): -0.5856232
• LogD (pH = 7.4): 0.96742564
• Log P: 2.6957338
• 摩尔折射率: 102.551 cm^3
• 极化性: 34.762238 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.91
• LOG S: -2.91
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7