1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxan-4-yl)-5-(1H-pyrazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 784898
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1c(n(nc1C1CCOCC1)CCc1[nH]cnc1)Cn1nccc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)Cn1cccn1)CCc1cnc[nH]1
• InChI: InChI=1S/C16H21N7O/c1-5-19-22(6-1)11-15-20-16(13-3-8-24-9-4-13)21-23(15)7-2-14-10-17-12-18-14/h1,5-6,10,12-13H,2-4,7-9,11H2,(H,17,18)
• InChIKey: KZPBSLARVJSBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxan-4-yl)-5-(1H-pyrazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[2-(3H-imidazol-4-yl)ethyl]-3-(oxan-4-yl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-[2-(1H-imidazol-5-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.433154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49015734
• LogD (pH = 7.4): 0.03543853
• Log P: 0.21309628
• 摩尔折射率: 112.6639 cm^3
• 极化性: 33.483166 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.65
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 6