N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 566278
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)CC(=O)Nc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)NC(=O)Cn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-3-27-17-6-4-5-15(11-17)21-18(25)14-24-19(26)12-16(13-20-24)23-9-7-22(2)8-10-23/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,21,25)
• InChIKey: ZMNNIRUHCORNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1(6H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.676581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7725265
• LogD (pH = 7.4): -0.029468374
• Log P: 0.5608679
• 摩尔折射率: 106.1756 cm^3
• 极化性: 39.06159 Å^3
• 极化表面积: 77.48 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: -0.43
• LOG S: -2.85
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6