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

• ChemBase编号: 529669
• 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)NCCc1ncnn1C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1ncnn1C
• InChI: InChI=1S/C15H25N9O/c1-12-4-7-23(8-5-12)9-14-19-20-21-24(14)10-15(25)16-6-3-13-17-11-18-22(13)2/h11-12H,3-10H2,1-2H3,(H,16,25)
• InChIKey: DKHMBVFLBCSOMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.745205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7741594
• LogD (pH = 7.4): -0.86590976
• Log P: -0.8246304
• 摩尔折射率: 117.6149 cm^3
• 极化性: 35.013287 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.53
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7