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

• ChemBase编号: 862731
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H21N5O3S/c1-2-12-11-25-15(19-12)9-17-14(22)10-21-16(23)7-13(8-18-21)20-3-5-24-6-4-20/h7-8,11H,2-6,9-10H2,1H3,(H,17,22)
• InChIKey: LXYFCXHRTBAASF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.920329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43324414
• LogD (pH = 7.4): -0.43312165
• Log P: -0.4331189
• 摩尔折射率: 94.7962 cm^3
• 极化性: 35.35501 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.07
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6