N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 794493
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H25N5O2S/c1-14-16(26-13-19-14)6-9-21(2)18(25)12-23-17(24)10-15(11-20-23)22-7-4-3-5-8-22/h10-11,13H,3-9,12H2,1-2H3
• InChIKey: ZETGCVMUMQEHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.645094
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5064941
• LogD (pH = 7.4): 0.50681794
• Log P: 0.50682205
• 摩尔折射率: 103.456 cm^3
• 极化性: 38.279232 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6