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

• ChemBase编号: 614126
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C2N(Cc3cc(Cn4nccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H24N4O/c1-15-20(16(2)25-22-15)19-8-4-10-23(19)13-17-6-3-7-18(12-17)14-24-11-5-9-21-24/h3,5-7,9,11-12,19H,4,8,10,13-14H2,1-2H3
• InChIKey: DSFDYFOQCRSAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 3,5-dimethyl-4-{1-[3-(1H-pyrazol-1-ylmethyl)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): 0.02398833
• LogD (pH = 7.4): 1.7626773
• Log P: 2.9524903
• 摩尔折射率: 111.1237 cm^3
• 极化性: 37.589363 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.33
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5