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

• ChemBase编号: 359286
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: n1(nc(nc1c1ccc(Cn2nnnc2)cc1)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)c1ccc(cc1)Cn1cnnn1)c1ccccn1)C
• InChI: InChI=1S/C18H18N8/c1-13(2)17-21-18(26(22-17)16-5-3-4-10-19-16)15-8-6-14(7-9-15)11-25-12-20-23-24-25/h3-10,12-13H,11H2,1-2H3
• InChIKey: FNJKKEYWTQUIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(propan-2-yl)-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-isopropyl-5-[4-(1,2,3,4-tetrazol-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-isopropyl-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): 3.505778
• LogD (pH = 7.4): 3.5058455
• Log P: 3.5058465
• 摩尔折射率: 122.767 cm^3
• 极化性: 37.08474 Å^3
• 极化表面积: 87.2 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: 0
• Log P: 2.55
• LOG S: -3.9
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5