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

• ChemBase编号: 819712
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C2N(Cc3c(n4nccc4)ccc(c3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC1c1c(C)noc1C)n1cccn1
• InChI: InChI=1S/C20H24N4O2/c1-14-20(15(2)26-22-14)19-6-4-10-23(19)13-16-12-17(25-3)7-8-18(16)24-11-5-9-21-24/h5,7-9,11-12,19H,4,6,10,13H2,1-3H3
• InChIKey: WVXSZZYTYNLOQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06235414
• LogD (pH = 7.4): 1.7028139
• Log P: 2.7283044
• 摩尔折射率: 102.4326 cm^3
• 极化性: 39.01933 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.66
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5