2-methyl-5-(2-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)-1,3,4-oxadiazole

• ChemBase编号: 668415
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(nnc(o1)C)c1c(c2cc(c3nn(cc3)CC3OCCC3)ccc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cccc(c1)c1ccn(n1)CC1CCCO1
• InChI: InChI=1S/C23H22N4O2/c1-16-24-25-23(29-16)21-10-3-2-9-20(21)17-6-4-7-18(14-17)22-11-12-27(26-22)15-19-8-5-13-28-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3
• InChIKey: LJZQYTIMTXFTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-(2-{3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]phenyl}phenyl)-1,3,4-oxadiazole
• 别名: 2-methyl-5-{3'-[1-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-yl]-2-biphenylyl}-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6291623
• LogD (pH = 7.4): 3.6292694
• Log P: 3.6292706
• 摩尔折射率: 133.5844 cm^3
• 极化性: 45.326305 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.28
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5