N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 707560
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1n[nH]c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C19H20N4O2/c1-12-14(9-10-20-19(25)16-7-8-17(24)22-21-16)15-6-2-4-13-5-3-11-23(12)18(13)15/h2,4,6-8H,3,5,9-11H2,1H3,(H,20,25)(H,22,24)
• InChIKey: KUURNTBNAAOIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.697284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0989964
• LogD (pH = 7.4): 2.0970857
• Log P: 2.099021
• 摩尔折射率: 97.3623 cm^3
• 极化性: 36.989914 Å^3
• 极化表面积: 75.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.83
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4