(2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 716888
• 分子式: C16H25ClN4S
• 平均质量: 340.9145
• 单一同位素质量: 340.1488455
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C16H25ClN4S/c1-12-6-9-22-15(12)11-21(8-7-19(3)4)10-14-13(2)18-20(5)16(14)17/h6,9H,7-8,10-11H2,1-5H3
• InChIKey: VTNWRZQBPHTVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N',N'-dimethyl-N-[(3-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): -0.30322564
• LogD (pH = 7.4): 1.2427492
• Log P: 2.9623485
• 摩尔折射率: 107.4643 cm^3
• 极化性: 36.665874 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: 3.74
• LOG S: -3.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7