N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 328366
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: N1=C(C(=O)NCCc2nc3n(c2)cccc3)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C15H17N5O2/c1-19-14(21)6-5-12(18-19)15(22)16-8-7-11-10-20-9-3-2-4-13(20)17-11/h2-4,9-10H,5-8H2,1H3,(H,16,22)
• InChIKey: UVDJNDJTQNSKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.797176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7214509
• LogD (pH = 7.4): -0.019478865
• Log P: 0.0069654295
• 摩尔折射率: 81.4461 cm^3
• 极化性: 30.468582 Å^3
• 极化表面积: 79.07 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -4.53
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 4