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

• ChemBase编号: 631307
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: n1(c(nc(n1)C)c1ccc(c2nn(nn2)C)cc1)c1ncccc1C
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)c1nnn(n1)C)c1ncccc1C
• InChI: InChI=1S/C17H16N8/c1-11-5-4-10-18-16(11)25-17(19-12(2)21-25)14-8-6-13(7-9-14)15-20-23-24(3)22-15/h4-10H,1-3H3
• InChIKey: XDIGMYAWBYJVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{3-methyl-5-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 3-methyl-2-{3-methyl-5-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 3-methyl-2-{3-methyl-5-[4-(2-methyl-2H-tetrazol-5-yl)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): 4.0002522
• LogD (pH = 7.4): 4.0004373
• Log P: 4.0004396
• 摩尔折射率: 129.0958 cm^3
• 极化性: 35.8442 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.94
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3