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

• ChemBase编号: 466450
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-10-15(2)23(20-14)17-8-9-22(12-17)13-18-11-19(21-24-18)16-6-4-3-5-7-16/h3-7,10-11,17H,8-9,12-13H2,1-2H3
• InChIKey: YBBFKSJVQGCANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18679304
• LogD (pH = 7.4): 1.9594219
• Log P: 2.7409792
• 摩尔折射率: 105.9846 cm^3
• 极化性: 37.125675 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: 2.24
• LOG S: -2.46
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4