2-phenyl-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 525133
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-12(2)17-20-18(27-22-17)15-9-6-10-23(15)19(26)14-11-16(25)24(21-14)13-7-4-3-5-8-13/h3-5,7-8,11-12,15,21H,6,9-10H2,1-2H3
• InChIKey: SSKMATJXCIONBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.9942284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0200484
• LogD (pH = 7.4): 1.2642143
• Log P: 2.586666
• 摩尔折射率: 110.9046 cm^3
• 极化性: 37.1018 Å^3
• 极化表面积: 91.57 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: 0.84
• LOG S: -2.6
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4