5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 382426
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C18H15N5O/c1-13-7-17(22-24-13)11-23-6-5-18(21-23)15-4-2-3-14(8-15)16-9-19-12-20-10-16/h2-10,12H,11H2,1H3
• InChIKey: IWZCYBIPKPDIEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5278146
• LogD (pH = 7.4): 2.5279467
• Log P: 2.5279484
• 摩尔折射率: 102.2082 cm^3
• 极化性: 36.3693 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: 1.8
• LOG S: -3.06
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4