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

• ChemBase编号: 842480
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(ccn1)CCc1c([nH]nc1C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1ccnc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H20N4O2/c1-12-15(13(2)21-20-12)5-7-22-8-6-19-18(22)14-3-4-16-17(11-14)24-10-9-23-16/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,20,21)
• InChIKey: GHZLEPGTLDRQOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.232986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6606989
• LogD (pH = 7.4): 2.2427335
• Log P: 2.2646043
• 摩尔折射率: 102.7647 cm^3
• 极化性: 35.162292 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 2.88
• LOG S: -4.03
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4