{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 407636
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: n1c([nH]nc1C)SCCNCc1c(c2c3c(ccc2)cccc3)n[nH]c1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C19H20N6S/c1-13-22-19(25-23-13)26-10-9-20-11-15-12-21-24-18(15)17-8-4-6-14-5-2-3-7-16(14)17/h2-8,12,20H,9-11H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: YGDGYNSBAPCVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 8.1288595
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7672493
• LogD (pH = 7.4): 2.2191892
• Log P: 2.8452246
• 摩尔折射率: 108.2181 cm^3
• 极化性: 43.05419 Å^3
• 极化表面积: 82.28 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: 4
• 质子供体: 3
• Log P: 3.46
• LOG S: -4.08
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 7