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

• ChemBase编号: 728854
• 分子式: C21H17N7O
• 平均质量: 383.40598
• 单一同位素质量: 383.1494582
• SMILES: n1c(noc1Cn1c(c2c(cc(n3nccc3)cc2)C)ncc1)c1cnccc1
• Canonical SMILES: Cc1cc(ccc1c1nccn1Cc1onc(n1)c1cccnc1)n1cccn1
• InChI: InChI=1S/C21H17N7O/c1-15-12-17(28-10-3-8-24-28)5-6-18(15)21-23-9-11-27(21)14-19-25-20(26-29-19)16-4-2-7-22-13-16/h2-13H,14H2,1H3
• InChIKey: NUMKWFIPNAEPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7683086
• LogD (pH = 7.4): 3.4073696
• Log P: 3.4325488
• 摩尔折射率: 130.2239 cm^3
• 极化性: 42.0938 Å^3
• 极化表面积: 87.45 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: 0
• Log P: 2.99
• LOG S: -4.55
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5