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

• ChemBase编号: 838326
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H28N8O/c1-17-8-11-27(12-9-17)15-20-24-25-26-29(20)16-21(30)22-10-7-18-13-23-28(14-18)19-5-3-2-4-6-19/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,22,30)
• InChIKey: LTBZIDAPNZMTQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5488634
• LogD (pH = 7.4): 1.4570512
• Log P: 1.4983298
• 摩尔折射率: 128.6277 cm^3
• 极化性: 44.32536 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.26
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8