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

• ChemBase编号: 620354
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1n(Cc2nnc(o2)C)ccc1c1cc(c2ncccc2)ccc1
• Canonical SMILES: Cc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H15N5O/c1-13-20-21-18(24-13)12-23-10-8-17(22-23)15-6-4-5-14(11-15)16-7-2-3-9-19-16/h2-11H,12H2,1H3
• InChIKey: UZGLTBIRKNOGDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1210828
• LogD (pH = 7.4): 2.1513283
• Log P: 2.1517289
• 摩尔折射率: 101.6388 cm^3
• 极化性: 36.386242 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.62
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4