dimethyl[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)ethyl]amine

• ChemBase编号: 784516
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccc(s1)C)CCN(C)C)C
• InChI: InChI=1S/C18H28N4S/c1-6-9-22-13-17(16(3)19-22)12-21(11-10-20(4)5)14-18-8-7-15(2)23-18/h6-8,13H,1,9-12,14H2,2-5H3
• InChIKey: JELAKALHLCBGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-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): 0.1820513
• LogD (pH = 7.4): 1.7515807
• Log P: 3.5069826
• 摩尔折射率: 111.8362 cm^3
• 极化性: 38.28963 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: 3.63
• LOG S: -3.72
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9