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

• ChemBase编号: 723966
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C2N(C(=O)CCc3c(n(nc3C)C)C)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N4O2/c1-11-15(13(3)21(5)19-11)8-9-17(23)22-10-6-7-16(22)18-12(2)20-24-14(18)4/h16H,6-10H2,1-5H3
• InChIKey: JNORBLUZFSCXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3,5-dimethyl-4-{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): 1.3377178
• LogD (pH = 7.4): 1.3402461
• Log P: 1.3402784
• 摩尔折射率: 105.2338 cm^3
• 极化性: 34.911198 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4