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

• ChemBase编号: 578093
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: N1=C(C(=O)NCCCn2nccc2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C12H17N5O2/c1-16-11(18)5-4-10(15-16)12(19)13-6-2-8-17-9-3-7-14-17/h3,7,9H,2,4-6,8H2,1H3,(H,13,19)
• InChIKey: NTAGKPVXOJNHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[3-(pyrazol-1-yl)propyl]-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.753819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5328913
• LogD (pH = 7.4): -0.532757
• Log P: -0.53275526
• 摩尔折射率: 80.6357 cm^3
• 极化性: 26.192158 Å^3
• 极化表面积: 79.59 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.67
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5