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

• ChemBase编号: 430373
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(n[nH]c1CCn1c(ncc1)c1cc2c(OCCO2)cc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)CCn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18N6O2/c1-2-15(13-21-6-1)19-23-18(24-25-19)5-8-26-9-7-22-20(26)14-3-4-16-17(12-14)28-11-10-27-16/h1-4,6-7,9,12-13H,5,8,10-11H2,(H,23,24,25)
• InChIKey: UHLUNJLAOYQWCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7740104
• LogD (pH = 7.4): 2.3819659
• Log P: 2.4074583
• 摩尔折射率: 124.7232 cm^3
• 极化性: 40.135754 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5