N-{1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 771596
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(n2c(NC(=O)C)ccn2)CC1
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H20N8O/c1-13(26)19-16-7-10-18-24(16)15-8-11-23(12-9-15)17-20-21-22-25(17)14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,26)
• InChIKey: UXGLMNGDQLNYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: N-{2-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: N-{1-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.613112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3676326
• LogD (pH = 7.4): 1.3677068
• Log P: 1.367708
• 摩尔折射率: 111.4355 cm^3
• 极化性: 36.49735 Å^3
• 极化表面积: 93.76 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: 0.93
• LOG S: -2.56
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4