N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridazine-4-carboxamide

• ChemBase编号: 491313
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)CCOC)c1cnncc1
• Canonical SMILES: COCCN(C(=O)c1ccnnc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C17H21N3O2/c1-3-14-4-6-15(7-5-14)13-20(10-11-22-2)17(21)16-8-9-18-19-12-16/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: TZYSTGXDTXDNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridazine-4-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridazine-4-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7092772
• LogD (pH = 7.4): 1.7092835
• Log P: 1.7092835
• 摩尔折射率: 87.9345 cm^3
• 极化性: 32.633453 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.88
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7