1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 574099
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2nncn2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)Cn1nncn1
• InChI: InChI=1S/C18H21N7O/c1-13-4-2-3-5-15(13)16-10-19-22-18(16)14-6-8-24(9-7-14)17(26)11-25-21-12-20-23-25/h2-5,10,12,14H,6-9,11H2,1H3,(H,19,22)
• InChIKey: FTJNCGUPVFJBCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5527583
• LogD (pH = 7.4): 1.5528237
• Log P: 1.5528246
• 摩尔折射率: 111.5302 cm^3
• 极化性: 37.86521 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4