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

• ChemBase编号: 488133
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-14-15(13-21-23)7-9-18(25)20-11-12-24-19(26)10-8-17(22-24)16-5-3-2-4-6-16/h2-6,8,10,13-14H,7,9,11-12H2,1H3,(H,20,25)
• InChIKey: MOANMVOSVJUXDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3960085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3120867
• LogD (pH = 7.4): 1.3121886
• Log P: 1.3121899
• 摩尔折射率: 111.22 cm^3
• 极化性: 37.23392 Å^3
• 极化表面积: 79.59 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: 1
• Log P: -0.14
• LOG S: -2.95
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7