4-[3-cyclopropyl-5-(1,2,3-thiadiazol-4-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase编号: 605205
• 分子式: C13H12N6S
• 平均质量: 284.33958
• 单一同位素质量: 284.08441541
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1nnsc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1csnn1)C1CC1
• InChI: InChI=1S/C13H12N6S/c1-8-6-10(4-5-14-8)19-13(11-7-20-18-16-11)15-12(17-19)9-2-3-9/h4-7,9H,2-3H2,1H3
• InChIKey: YNDBZXBIIAHZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-5-(1,2,3-thiadiazol-4-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(1,2,3-thiadiazol-4-yl)-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 4-[3-cyclopropyl-5-(1,2,3-thiadiazol-4-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8026459
• LogD (pH = 7.4): 1.6799254
• Log P: 2.2775621
• 摩尔折射率: 87.0796 cm^3
• 极化性: 29.336277 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.76
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3