2-(dimethyl-1,2-oxazol-4-yl)-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 584731
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(NC(=O)N2C(c3c(onc3C)C)CCC2)cc(nn1C)c1cnccc1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-12-18(13(2)27-23-12)16-7-5-9-25(16)19(26)21-17-10-15(22-24(17)3)14-6-4-8-20-11-14/h4,6,8,10-11,16H,5,7,9H2,1-3H3,(H,21,26)
• InChIKey: FDSHVPIMFDFYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.139858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5245405
• LogD (pH = 7.4): 1.5425947
• Log P: 1.5428317
• 摩尔折射率: 113.1621 cm^3
• 极化性: 38.870613 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3