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

• ChemBase编号: 678993
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(onc(c1)C)C1N(Cc2n[nH]c(c2)C(C)(C)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H24N4O/c1-11-8-14(21-19-11)13-6-5-7-20(13)10-12-9-15(18-17-12)16(2,3)4/h8-9,13H,5-7,10H2,1-4H3,(H,17,18)
• InChIKey: HMBPHYBFXBRHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• 别名: 5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-3-methylisoxazole

理论计算性质

JChem

• Acid pKa: 13.914813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1848596
• LogD (pH = 7.4): 2.2988324
• Log P: 2.3713102
• 摩尔折射率: 84.0441 cm^3
• 极化性: 31.760136 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 1.73
• LOG S: -1.77
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4