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

• ChemBase编号: 519177
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(onc(c1)C)C1N(Cc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-11-20(26-22-15)18-5-3-9-23(18)13-16-6-7-19(25-2)17(12-16)14-24-10-4-8-21-24/h4,6-8,10-12,18H,3,5,9,13-14H2,1-2H3
• InChIKey: YDSDRNQVWYRRSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15694536
• LogD (pH = 7.4): 1.9049069
• Log P: 2.5152588
• 摩尔折射率: 112.3147 cm^3
• 极化性: 38.345093 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.97
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6