3-ethyl-5-[(2S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 377268
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CC)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC[C@H]1c1onc(n1)CC
• InChI: InChI=1S/C16H23N5O2/c1-4-8-20-10-12(11(3)18-20)16(22)21-9-6-7-13(21)15-17-14(5-2)19-23-15/h10,13H,4-9H2,1-3H3/t13-/m0/s1
• InChIKey: RZGJUUFETLUAIE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[(2S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[(2S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-ethyl-5-{(2S)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.031779
• LogD (pH = 7.4): 2.031911
• Log P: 2.0319126
• 摩尔折射率: 98.7906 cm^3
• 极化性: 32.184517 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.87
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5