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

• ChemBase编号: 441526
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CCOC)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C18H27N5O3/c1-12(2)10-13-11-15(22(3)20-13)18(24)23-8-5-6-14(23)17-19-16(21-26-17)7-9-25-4/h11-12,14H,5-10H2,1-4H3/t14-/m0/s1
• InChIKey: DSHLEERAKKKTIY-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7538444
• LogD (pH = 7.4): 1.7539264
• Log P: 1.7539275
• 摩尔折射率: 109.6979 cm^3
• 极化性: 36.57722 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.82
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7