2-{5-[4-(1H-pyrazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 788664
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: n1c(nn(c1c1ccc(c2n[nH]cc2)cc1)CCO)Cn1ncnc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)c1n[nH]cc1)Cn1cncn1
• InChI: InChI=1S/C16H16N8O/c25-8-7-24-16(20-15(22-24)9-23-11-17-10-19-23)13-3-1-12(2-4-13)14-5-6-18-21-14/h1-6,10-11,25H,7-9H2,(H,18,21)
• InChIKey: ZSUDEKVXRQWOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(1H-pyrazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[4-(1H-pyrazol-3-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[4-(1H-pyrazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.684097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1664405
• LogD (pH = 7.4): 1.166823
• Log P: 1.1668279
• 摩尔折射率: 126.1818 cm^3
• 极化性: 35.77931 Å^3
• 极化表面积: 110.33 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: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.1
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 6