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

• ChemBase编号: 536908
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1[C@H](c2nc(no2)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1cccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-13(2)22-25(14(12)3)11-17(26)24-9-5-7-16(24)19-21-18(23-27-19)15-6-4-8-20-10-15/h4,6,8,10,16H,5,7,9,11H2,1-3H3/t16-/m0/s1
• InChIKey: RSMSPLJCFALPHL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 3-(5-{(2S)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7524265
• LogD (pH = 7.4): 1.7603463
• Log P: 1.7604479
• 摩尔折射率: 122.5402 cm^3
• 极化性: 38.064297 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.89
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4