2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-(methoxymethyl)-1,3,4-oxadiazole

• ChemBase编号: 560192
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H19N5O3/c1-9-6-10(2)19(17-9)11-4-5-18(7-11)14(20)13-16-15-12(22-13)8-21-3/h6,11H,4-5,7-8H2,1-3H3
• InChIKey: YJNYALSTQRPQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-(methoxymethyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-5-(methoxymethyl)-1,3,4-oxadiazole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-5-(methoxymethyl)-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91488856
• LogD (pH = 7.4): -0.9121546
• Log P: -0.9121197
• 摩尔折射率: 91.5269 cm^3
• 极化性: 29.351473 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.52
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4