N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 686035
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(C(=O)NC2CC(=O)N(C3Cc4c(C3)cccc4)C2)ccc(=O)n1C
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H20N4O3/c1-22-17(24)7-6-16(21-22)19(26)20-14-10-18(25)23(11-14)15-8-12-4-2-3-5-13(12)9-15/h2-7,14-15H,8-11H2,1H3,(H,20,26)
• InChIKey: XWRORQRJMPKPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.551707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6595436
• LogD (pH = 7.4): 0.65954334
• Log P: 0.65954363
• 摩尔折射率: 96.2961 cm^3
• 极化性: 36.222393 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.43
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3