5-phenyl-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 605619
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c23-18(16-12-17(24-20-16)14-6-2-1-3-7-14)22-11-4-8-15(22)13-21-10-5-9-19-21/h1-3,5-7,9-10,12,15H,4,8,11,13H2
• InChIKey: UPEZSFSJMJGWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-phenyl-3-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-phenyl-3-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.283874
• LogD (pH = 7.4): 2.2840042
• Log P: 2.2840059
• 摩尔折射率: 101.2171 cm^3
• 极化性: 34.9883 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.97
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4