3-(propan-2-yl)-5-[(2S)-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 523000
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O2/c1-12(2)17-21-18(26-23-17)16-4-3-11-24(16)19(25)14-7-5-13(6-8-14)15-9-10-20-22-15/h5-10,12,16H,3-4,11H2,1-2H3,(H,20,22)/t16-/m0/s1
• InChIKey: SCNXQFZBTVMBBK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[(2S)-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[(2S)-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{(2S)-1-[4-(1H-pyrazol-3-yl)benzoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.758831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5331852
• LogD (pH = 7.4): 3.5333319
• Log P: 3.5333335
• 摩尔折射率: 99.0492 cm^3
• 极化性: 37.699444 Å^3
• 极化表面积: 87.91 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: 0.77
• LOG S: -2.42
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4