1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 706227
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(c2noc(c2)C(C)C)CCC1)C)C
• Canonical SMILES: CC(c1onc(c1)C1CCCN1C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)18-11-16(21-25-18)17-7-6-10-23(17)19(24)9-8-15-13(3)20-22(5)14(15)4/h11-12,17H,6-10H2,1-5H3
• InChIKey: ABJFIRFPDMEJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 5-isopropyl-3-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-pyrrolidinyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3275435
• LogD (pH = 7.4): 2.3300328
• Log P: 2.3300645
• 摩尔折射率: 109.1908 cm^3
• 极化性: 36.8254 Å^3
• 极化表面积: 64.16 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: 2.03
• LOG S: -3.44
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5