N-methyl-2-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanamide

• ChemBase编号: 642259
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: n1(nnc(c1)c1ccc(c2nn[nH]n2)cc1)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1nnc(c1)c1ccc(cc1)c1n[nH]nn1)C(=O)NC
• InChI: InChI=1S/C14H16N8O/c1-3-12(14(23)15-2)22-8-11(16-21-22)9-4-6-10(7-5-9)13-17-19-20-18-13/h4-8,12H,3H2,1-2H3,(H,15,23)(H,17,18,19,20)
• InChIKey: XPOJSDNGRWPJFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.426893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8166445
• LogD (pH = 7.4): 1.5451483
• Log P: 1.8216099
• 摩尔折射率: 107.2662 cm^3
• 极化性: 32.96637 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.85
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5