3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 714082
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1c1cnccc1)[C@H]1N(C(=O)CCc2c([nH]nc2C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1cccnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N6O2/c1-12-15(13(2)23-22-12)7-8-17(26)25-10-4-6-16(25)19-21-18(24-27-19)14-5-3-9-20-11-14/h3,5,9,11,16H,4,6-8,10H2,1-2H3,(H,22,23)/t16-/m0/s1
• InChIKey: ZVTJVIBJNBWLOD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• 别名: 3-(5-{(2S)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7579862
• LogD (pH = 7.4): 1.7670705
• Log P: 1.7671871
• 摩尔折射率: 112.107 cm^3
• 极化性: 38.13931 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5