2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 780855
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(c2nc(on2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H24N6O3/c1-13-20-18(21-27-13)14-5-4-8-23(11-14)17(26)12-24-16(25)9-15(10-19-24)22-6-2-3-7-22/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: WAMYHESNFSPDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.608937
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26778075
• LogD (pH = 7.4): 0.26778084
• Log P: 0.26778084
• 摩尔折射率: 101.1164 cm^3
• 极化性: 36.7833 Å^3
• 极化表面积: 95.14 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: -0.46
• LOG S: -2.83
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4