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

• ChemBase编号: 740563
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: n1c([nH]nc1C)SCCNCc1c(n[nH]c1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H22N6S/c1-11-4-5-14(8-12(11)2)16-15(10-19-22-16)9-18-6-7-24-17-20-13(3)21-23-17/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,19,22)(H,20,21,23)
• InChIKey: LSAQFBWEQKNIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.128951
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.76562595
• LogD (pH = 7.4): 2.217111
• Log P: 2.8434563
• 摩尔折射率: 101.8503 cm^3
• 极化性: 39.020805 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: 3.24
• LOG S: -3.91
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 7