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

• ChemBase编号: 369014
• 分子式: C14H16N8S
• 平均质量: 328.39544
• 单一同位素质量: 328.12186355
• SMILES: n1(nc(nc1CSc1n(nnn1)C)C1CC1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1CSc1nnnn1C)C1CC1
• InChI: InChI=1S/C14H16N8S/c1-9-4-3-7-15-13(9)22-11(16-12(18-22)10-5-6-10)8-23-14-17-19-20-21(14)2/h3-4,7,10H,5-6,8H2,1-2H3
• InChIKey: BEGLCANQNURALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.84
• 极化表面积: 87.2 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.68124
• LogD (pH = 7.4): 2.6813397
• Log P: 2.681341
• 摩尔折射率: 102.6112 cm^3
• 极化性: 32.82518 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5