1-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 603653
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1nn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C18H20N6O3/c1-22-13-4-3-5-14(24-8-10-27-11-9-24)16(13)17(21-22)19-18(26)12-6-7-15(25)23(2)20-12/h3-7H,8-11H2,1-2H3,(H,19,21,26)
• InChIKey: DVCVAMJYCZQBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.88061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2514005
• LogD (pH = 7.4): 1.2512769
• Log P: 1.2514133
• 摩尔折射率: 114.454 cm^3
• 极化性: 38.103657 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.95
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 3