1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 479900
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCCc2nc(no2)c2occc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H23N5O3/c1-13-11-14(2)24(21-13)15-8-9-23(12-15)18(25)7-3-6-17-20-19(22-27-17)16-5-4-10-26-16/h4-5,10-11,15H,3,6-9,12H2,1-2H3
• InChIKey: OHELXIPUESQJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: 5-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-4-oxobutyl}-3-(2-furyl)-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): 1.7594905
• LogD (pH = 7.4): 1.7622242
• Log P: 1.7622591
• 摩尔折射率: 121.3269 cm^3
• 极化性: 37.78237 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6