N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 597808
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1n[nH]c(=O)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(=O)[nH]n1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H23N5O3/c1-5-21-12(3)13(11(2)19-21)10-20(8-9-24-4)16(23)14-6-7-15(22)18-17-14/h6-7H,5,8-10H2,1-4H3,(H,18,22)
• InChIKey: YUSZQECRSYGLEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.094240315
• LogD (pH = 7.4): 0.09423942
• Log P: 0.09620316
• 摩尔折射率: 102.8972 cm^3
• 极化性: 33.763206 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.41
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7