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

• ChemBase编号: 630819
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(noc1C(C)C)Cn1nc(cc1)c1cc(c2c(cncc2)C)ccc1
• Canonical SMILES: Cc1cnccc1c1cccc(c1)c1ccn(n1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C21H21N5O/c1-14(2)21-23-20(25-27-21)13-26-10-8-19(24-26)17-6-4-5-16(11-17)18-7-9-22-12-15(18)3/h4-12,14H,13H2,1-3H3
• InChIKey: FLVIKAWXFIVSNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4175253
• LogD (pH = 7.4): 4.6879644
• Log P: 4.693283
• 摩尔折射率: 116.1276 cm^3
• 极化性: 41.83703 Å^3
• 极化表面积: 69.63 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: 3.26
• LOG S: -4.61
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5