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

• ChemBase编号: 845944
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C2N(Cc3n[nH]c(c3)C(C)(C)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H26N4O/c1-11-16(12(2)22-20-11)14-7-6-8-21(14)10-13-9-15(19-18-13)17(3,4)5/h9,14H,6-8,10H2,1-5H3,(H,18,19)
• InChIKey: QGHAHDCDIKWBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1394365
• LogD (pH = 7.4): 2.5047266
• Log P: 2.6508703
• 摩尔折射率: 89.3163 cm^3
• 极化性: 33.522736 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: 2.19
• LOG S: -2.26
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4