5-(dimethylamino)-2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 727448
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N(C)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-4-14-15-6-5-7-20(15)8-9-21(14)17(24)12-22-16(23)10-13(11-18-22)19(2)3/h5-7,10-11,14H,4,8-9,12H2,1-3H3
• InChIKey: JXZFRNNTXVLGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.509975
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43632585
• LogD (pH = 7.4): 0.43632612
• Log P: 0.43632615
• 摩尔折射率: 93.3714 cm^3
• 极化性: 34.574715 Å^3
• 极化表面积: 61.15 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: 3
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.54
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 4