2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(1H-indazol-1-yl)propyl]acetamide

• ChemBase编号: 703426
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-22(2)15-10-18(26)24(21-12-15)13-17(25)19-8-5-9-23-16-7-4-3-6-14(16)11-20-23/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,19,25)
• InChIKey: HPXRYWTVXMAFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(1H-indazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-(indazol-1-yl)propyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(1H-indazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.244929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19455203
• LogD (pH = 7.4): -0.19453846
• Log P: -0.19453828
• 摩尔折射率: 111.5408 cm^3
• 极化性: 38.206303 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.93
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7