N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 793207
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(n1)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H21N5O3/c1-4-23(18(25)14-7-8-17(24)22(2)21-14)10-9-16-19-13-6-5-12(26-3)11-15(13)20-16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
• InChIKey: WFKLWQVKVISIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59002906
• LogD (pH = 7.4): 1.0359964
• Log P: 1.0468293
• 摩尔折射率: 97.5059 cm^3
• 极化性: 37.754047 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.59
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6