methyl[2-(1H-pyrazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 839950
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(sc(cc1)CN(CCn1nccc1)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)CCn1cccn1
• InChI: InChI=1S/C14H17N5S/c1-18(9-10-19-8-2-6-16-19)11-12-3-4-14(20-12)13-5-7-15-17-13/h2-8H,9-11H2,1H3,(H,15,17)
• InChIKey: UAXROKMHBOXZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1H-pyrazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(pyrazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-2-(1H-pyrazol-1-yl)-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.381217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35712564
• LogD (pH = 7.4): 1.4125123
• Log P: 2.3910706
• 摩尔折射率: 92.7187 cm^3
• 极化性: 31.96669 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.14
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6