N-(1H-1,3-benzodiazol-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 679648
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N5O2/c1-19(15(22)12-7-8-14(21)20(2)18-12)9-13-16-10-5-3-4-6-11(10)17-13/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: KPLXVADGXBXLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.469097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4862517
• LogD (pH = 7.4): 0.6088141
• Log P: 0.61067986
• 摩尔折射率: 81.5947 cm^3
• 极化性: 31.549934 Å^3
• 极化表面积: 81.66 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: -0.44
• LOG S: -2.99
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3