6-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 531191
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc(on1)CCc1n[nH]c(=O)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1ccc(=O)[nH]n1)CCNC2
• InChI: InChI=1S/C17H18N6O2/c1-10-16(13-6-7-18-8-11(13)9-19-10)17-20-15(25-23-17)5-3-12-2-4-14(24)22-21-12/h2,4,9,18H,3,5-8H2,1H3,(H,22,24)
• InChIKey: FVQYNRZSRNOMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyridazin-3-one
• 别名: 6-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.517747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.426129
• LogD (pH = 7.4): -0.8662442
• Log P: 0.5382045
• 摩尔折射率: 104.2051 cm^3
• 极化性: 34.78745 Å^3
• 极化表面积: 105.3 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: 7
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.36
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4