3-(propan-2-yl)-5-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 531662
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2oc(cc2)Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O3/c1-12(2)16-20-17(26-21-16)14-5-3-10-23(14)18(24)15-7-6-13(25-15)11-22-9-4-8-19-22/h4,6-9,12,14H,3,5,10-11H2,1-2H3
• InChIKey: LKBWHAGSKMRNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-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): 2.1817997
• LogD (pH = 7.4): 2.181916
• Log P: 2.1819177
• 摩尔折射率: 106.382 cm^3
• 极化性: 35.07306 Å^3
• 极化表面积: 90.19 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: 0
• Log P: 0.41
• LOG S: -2.14
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5