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

• ChemBase编号: 816352
• 分子式: C15H25N9O
• 平均质量: 347.4187
• 单一同位素质量: 347.21820647
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H25N9O/c1-10-4-6-23(7-5-10)8-13-19-21-22-24(13)9-14(25)16-11(2)15-17-12(3)18-20-15/h10-11H,4-9H2,1-3H3,(H,16,25)(H,17,18,20)
• InChIKey: ZKGLMDJXRSAQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027815
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8708214
• LogD (pH = 7.4): 0.028183838
• Log P: 0.07930997
• 摩尔折射率: 106.8178 cm^3
• 极化性: 35.013504 Å^3
• 极化表面积: 117.51 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: 7
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.05
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 6