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

• ChemBase编号: 495047
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)c1cc(n[nH]1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1[nH]nc(c1)c1ccccn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16N6O2/c1-12-21-19(16-11-15(22-23-16)14-4-2-3-7-20-14)25(24-12)13-5-6-17-18(10-13)27-9-8-26-17/h2-7,10-11H,8-9H2,1H3,(H,22,23)
• InChIKey: RHWMDMPLGKYQSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.541766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7024915
• LogD (pH = 7.4): 2.6995273
• Log P: 2.7025619
• 摩尔折射率: 110.0774 cm^3
• 极化性: 39.733574 Å^3
• 极化表面积: 90.74 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: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.66
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 3