N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 856057
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H15N5O2/c18-11-5-4-8(15-16-11)12(19)14-10-7-13-9-3-1-2-6-17(9)10/h7H,1-6H2,(H,14,19)(H,16,18)
• InChIKey: FWLOMHPVXWLFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6236315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6955634
• LogD (pH = 7.4): -0.06684537
• Log P: -0.039270133
• 摩尔折射率: 68.4814 cm^3
• 极化性: 25.327904 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.28
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 2