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

• ChemBase编号: 394494
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Cn2c(=O)cc(cn2)N(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)17-20-18(27-21-17)13-6-5-7-23(10-13)16(26)11-24-15(25)8-14(9-19-24)22(3)4/h8-9,12-13H,5-7,10-11H2,1-4H3
• InChIKey: JTBCZNPTTKAXCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.608758
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0783387
• LogD (pH = 7.4): 1.0783387
• Log P: 1.0783387
• 摩尔折射率: 102.7768 cm^3
• 极化性: 37.49438 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: 0.21
• LOG S: -3.42
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5