N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 824542
• 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(Cc2[nH]nc(c2)C)C)CCC(=O)N1
• Canonical SMILES: CC(NC(=O)C1=NNC(=O)CC1)Cc1cc(n[nH]1)C
• InChI: InChI=1S/C12H17N5O2/c1-7(5-9-6-8(2)14-15-9)13-12(19)10-3-4-11(18)17-16-10/h6-7H,3-5H2,1-2H3,(H,13,19)(H,14,15)(H,17,18)
• InChIKey: QBIBEILPNJRMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6424265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4907343
• LogD (pH = 7.4): -0.48944756
• Log P: -0.48940882
• 摩尔折射率: 69.9344 cm^3
• 极化性: 26.114767 Å^3
• 极化表面积: 99.24 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: 3
• Log P: -1.17
• LOG S: -1.43
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 4