N-[1-(1H-imidazol-1-yl)butan-2-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 484730
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: N1=C(C(=O)NC(Cn2cncc2)CC)CCC(=O)N1
• Canonical SMILES: CCC(NC(=O)C1=NNC(=O)CC1)Cn1cncc1
• InChI: InChI=1S/C12H17N5O2/c1-2-9(7-17-6-5-13-8-17)14-12(19)10-3-4-11(18)16-15-10/h5-6,8-9H,2-4,7H2,1H3,(H,14,19)(H,16,18)
• InChIKey: IJGHALMAJUWBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.63916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73141265
• LogD (pH = 7.4): -0.2670657
• Log P: -0.19994766
• 摩尔折射率: 68.7645 cm^3
• 极化性: 26.197676 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.14
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5