1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 726575
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC(c3c(cn[nH]3)CC)CCC2)cc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H23N7O/c1-2-15-11-20-22-19(15)16-4-3-9-25(12-16)18(27)10-14-5-7-17(8-6-14)26-13-21-23-24-26/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,20,22)
• InChIKey: SHLFBNDNTAFKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.256261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7056587
• LogD (pH = 7.4): 1.7057936
• Log P: 1.7057953
• 摩尔折射率: 105.887 cm^3
• 极化性: 39.037567 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5