N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 695268
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CCNC(=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C17H23N5O3S/c1-2-13-12-26-16(20-13)3-4-18-15(23)11-22-17(24)9-14(10-19-22)21-5-7-25-8-6-21/h9-10,12H,2-8,11H2,1H3,(H,18,23)
• InChIKey: NYZNYTNUAOMCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.956494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19635142
• LogD (pH = 7.4): -0.19610928
• Log P: -0.19610618
• 摩尔折射率: 99.4956 cm^3
• 极化性: 37.18163 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7