N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 380205
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c1c(N2CC(OCC2)CCNC(=O)Cn2ncnc2)cnn(c1=O)C
• Canonical SMILES: O=C(Cn1cncn1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H21N7O3/c1-20-15(24)6-12(7-18-20)21-4-5-25-13(8-21)2-3-17-14(23)9-22-11-16-10-19-22/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,17,23)
• InChIKey: MSUDDZLTPUIDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.781668
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0588748
• LogD (pH = 7.4): -2.0586717
• Log P: -2.058669
• 摩尔折射率: 103.1319 cm^3
• 极化性: 33.603394 Å^3
• 极化表面积: 104.95 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.17
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 6