N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 548529
• 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)c1cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14(2)24-13-16(12-21-24)19(26)20-10-11-23-18(25)9-8-17(22-23)15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,20,26)
• InChIKey: RCMFARQLKQGOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6608267
• LogD (pH = 7.4): 1.6608384
• Log P: 1.660839
• 摩尔折射率: 111.735 cm^3
• 极化性: 37.02747 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.56
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6