1-ethyl-3,5-dimethyl-4-({2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1H-pyrazole

• ChemBase编号: 609628
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2oc(cc2)C2OCCCC2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)Cn1ccnc1c1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-24-15(3)16(14(2)22-24)13-23-11-10-21-20(23)19-9-8-18(26-19)17-7-5-6-12-25-17/h8-11,17H,4-7,12-13H2,1-3H3
• InChIKey: YXCRIURVWOKHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-4-({2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-3,5-dimethyl-4-({2-[5-(oxan-2-yl)furan-2-yl]imidazol-1-yl}methyl)pyrazole
• 别名: 1-ethyl-3,5-dimethyl-4-({2-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-imidazol-1-yl}methyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6260006
• LogD (pH = 7.4): 2.7082791
• Log P: 2.7094524
• 摩尔折射率: 122.6646 cm^3
• 极化性: 38.74154 Å^3
• 极化表面积: 58.01 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 5