2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 698081
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-14-10-16(21-27-14)17-6-2-3-9-23(17)19(26)13-24-18(25)11-15(12-20-24)22-7-4-5-8-22/h10-12,17H,2-9,13H2,1H3
• InChIKey: XYCQAVBSAVRTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.521698
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5588896
• LogD (pH = 7.4): 0.5588908
• Log P: 0.5588909
• 摩尔折射率: 102.3624 cm^3
• 极化性: 37.615887 Å^3
• 极化表面积: 82.25 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: 0
• Log P: 0.39
• LOG S: -2.24
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4