1-{[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}azocane

• ChemBase编号: 364590
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(n(nc(n1)C1CC1)c1cc(ncc1)C)CN1CCCCCCC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CN1CCCCCCC1)C1CC1
• InChI: InChI=1S/C19H27N5/c1-15-13-17(9-10-20-15)24-18(21-19(22-24)16-7-8-16)14-23-11-5-3-2-4-6-12-23/h9-10,13,16H,2-8,11-12,14H2,1H3
• InChIKey: WPBBQMUHHRPOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11915903
• LogD (pH = 7.4): 2.2746964
• Log P: 3.2530477
• 摩尔折射率: 97.2657 cm^3
• 极化性: 37.640625 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4