2-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase编号: 848705
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C19H18N4O2/c1-2-8-20-14(3-1)11-18-21-19(13-4-5-13)22-23(18)15-6-7-16-17(12-15)25-10-9-24-16/h1-3,6-8,12-13H,4-5,9-11H2
• InChIKey: MYVLGBGMUGQDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC传统名: 2-{[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 2-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1341372
• LogD (pH = 7.4): 3.1534495
• Log P: 3.1537018
• 摩尔折射率: 93.2085 cm^3
• 极化性: 35.999954 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.66
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4