4-{3-cyclopropyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 772734
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: n1(nc(nc1COc1cc(n2nnnc2)ccc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1COc1cccc(c1)n1cnnn1)C1CC1
• InChI: InChI=1S/C19H18N8O/c1-13-10-20-8-7-17(13)27-18(22-19(23-27)14-5-6-14)11-28-16-4-2-3-15(9-16)26-12-21-24-25-26/h2-4,7-10,12,14H,5-6,11H2,1H3
• InChIKey: SWGSYYDHOCCTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{3-cyclopropyl-5-[3-(1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-(3-cyclopropyl-5-{[3-(1H-tetrazol-1-yl)phenoxy]methyl}-1H-1,2,4-triazol-1-yl)-3-methylpyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4893178
• LogD (pH = 7.4): 2.0652008
• Log P: 2.479379
• 摩尔折射率: 105.8394 cm^3
• 极化性: 39.547173 Å^3
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.15
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6