3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide

• ChemBase编号: 755528
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-23-13-20-21-16(23)8-9-17(25)19-11-12-24-18(26)10-7-15(22-24)14-5-3-2-4-6-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,19,25)
• InChIKey: GBVCTUUMIORIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]propanamide
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.295644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.105479114
• LogD (pH = 7.4): -0.10530737
• Log P: -0.10530517
• 摩尔折射率: 99.8097 cm^3
• 极化性: 36.380463 Å^3
• 极化表面积: 92.48 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: -0.73
• LOG S: -2.46
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7