2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 594231
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(cc1C)C)C1CN(c2ncc(c3nc(no3)C)cc2)CC1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H20N6O/c1-11-8-12(2)23(20-11)15-6-7-22(10-15)16-5-4-14(9-18-16)17-19-13(3)21-24-17/h4-5,8-9,15H,6-7,10H2,1-3H3
• InChIKey: SKWAJKLWHLTARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.323004
• LogD (pH = 7.4): 2.4057767
• Log P: 2.4069388
• 摩尔折射率: 114.2855 cm^3
• 极化性: 34.21392 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.46
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3