{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 612911
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c1(n(cnn1)CCOC)CN(Cc1sc(c2n[nH]cc2)cc1)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1ccc(s1)c1cc[nH]n1)C
• InChI: InChI=1S/C15H20N6OS/c1-20(10-15-19-17-11-21(15)7-8-22-2)9-12-3-4-14(23-12)13-5-6-16-18-13/h3-6,11H,7-10H2,1-2H3,(H,16,18)
• InChIKey: HUPKCXQEFAVOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18979497
• LogD (pH = 7.4): 1.0233759
• Log P: 1.0569081
• 摩尔折射率: 92.7771 cm^3
• 极化性: 35.470078 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.74
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8