2-methyl-6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 503331
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2nn(c(=O)cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H17N5O3/c1-22-15(24)10-9-13(20-22)18(25)23-11-5-8-14(23)17-19-16(21-26-17)12-6-3-2-4-7-12/h2-4,6-7,9-10,14H,5,8,11H2,1H3
• InChIKey: VGECZNSYYASRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.220743
• LogD (pH = 7.4): 2.220743
• Log P: 2.220743
• 摩尔折射率: 105.9977 cm^3
• 极化性: 35.612324 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.27
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3