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

• ChemBase编号: 627078
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C2N(C(=O)c3cc(Cn4nccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-14-19(15(2)26-22-14)18-8-4-11-24(18)20(25)17-7-3-6-16(12-17)13-23-10-5-9-21-23/h3,5-7,9-10,12,18H,4,8,11,13H2,1-2H3
• InChIKey: XPHSDCUSPCYQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 3,5-dimethyl-4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]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): 2.3089223
• LogD (pH = 7.4): 2.309084
• Log P: 2.3090858
• 摩尔折射率: 111.4528 cm^3
• 极化性: 37.066998 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: 1.72
• LOG S: -3.22
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4