5-(dimethylamino)-2-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 706676
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cn2c(=O)cc(cn2)N(C)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)17-20-18(27-21-17)14-7-5-6-8-23(14)16(26)11-24-15(25)9-13(10-19-24)22(3)4/h9-10,12,14H,5-8,11H2,1-4H3
• InChIKey: ZKQJKCNWLIMJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.500901
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3686017
• LogD (pH = 7.4): 1.3686017
• Log P: 1.3686017
• 摩尔折射率: 102.5208 cm^3
• 极化性: 37.493546 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.25
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5