1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase编号: 708367
• 分子式: C24H26N6O2
• 平均质量: 430.50224
• 单一同位素质量: 430.2117241
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1nonc1C)c1ccccc1
• InChI: InChI=1S/C24H26N6O2/c1-18-24(27-32-26-18)29-13-11-28(12-14-29)16-20-17-30(21-8-4-3-5-9-21)25-23(20)19-7-6-10-22(15-19)31-2/h3-10,15,17H,11-14,16H2,1-2H3
• InChIKey: HSBSHJVGEHUEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3159802
• LogD (pH = 7.4): 3.7498224
• Log P: 3.9287782
• 摩尔折射率: 126.014 cm^3
• 极化性: 48.47996 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.85
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 5