methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 696928
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c(nns1)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H17N5S/c1-12-15(21-18-17-12)11-19(2)10-13-5-3-6-14(9-13)20-8-4-7-16-20/h3-9H,10-11H2,1-2H3
• InChIKey: HEYIZFJGVZUAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84413946
• LogD (pH = 7.4): 2.3522024
• Log P: 2.5774815
• 摩尔折射率: 86.2486 cm^3
• 极化性: 32.72799 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.02
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5