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

• ChemBase编号: 487244
• 分子式: C16H14N8
• 平均质量: 318.33596
• 单一同位素质量: 318.13414249
• SMILES: n1(c(nc(n1)C)c1ccc(Cn2nnnc2)cc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)Cn1cnnn1)c1ccccn1
• InChI: InChI=1S/C16H14N8/c1-12-19-16(24(20-12)15-4-2-3-9-17-15)14-7-5-13(6-8-14)10-23-11-18-21-22-23/h2-9,11H,10H2,1H3
• InChIKey: NFLIKJZSOQVJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3201377
• LogD (pH = 7.4): 2.320214
• Log P: 2.320215
• 摩尔折射率: 113.5656 cm^3
• 极化性: 33.405937 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.31
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4