3,5-dimethyl-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 722627
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C2N(Cc3cc(n4nccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H22N4O/c1-14-19(15(2)24-21-14)18-8-4-10-22(18)13-16-6-3-7-17(12-16)23-11-5-9-20-23/h3,5-7,9,11-12,18H,4,8,10,13H2,1-2H3
• InChIKey: WACPKAKGEHBNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 3,5-dimethyl-4-{1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08757477
• LogD (pH = 7.4): 1.6373785
• Log P: 2.8859756
• 摩尔折射率: 95.9694 cm^3
• 极化性: 36.5096 Å^3
• 极化表面积: 47.09 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: 2.3
• LOG S: -2.51
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4