{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 346571
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1c(ccs1)C)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C16H21N5S/c1-12-5-6-22-16(12)9-19(4)8-15-7-13(2)21(14(15)3)20-10-17-18-11-20/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: XSTUZTDEEVNGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5199779
• LogD (pH = 7.4): 0.16897836
• Log P: 1.5413417
• 摩尔折射率: 96.653 cm^3
• 极化性: 34.12244 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.52
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5