2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 701758
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C2N(C(=O)Nc3n(ncc3)Cc3occc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-12-17(13(2)26-21-12)15-6-3-9-22(15)18(24)20-16-7-8-19-23(16)11-14-5-4-10-25-14/h4-5,7-8,10,15H,3,6,9,11H2,1-2H3,(H,20,24)
• InChIKey: PGUQFNJHWHENLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1607685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5120499
• LogD (pH = 7.4): 1.5121462
• Log P: 1.5121481
• 摩尔折射率: 107.5583 cm^3
• 极化性: 35.348686 Å^3
• 极化表面积: 89.33 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.72
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 4