N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 610797
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-17-7-6-15(13-4-2-1-3-5-13)23-24(17)10-9-20-19(26)18-14-12-27-11-8-16(14)21-22-18/h1-7H,8-12H2,(H,20,26)(H,21,22)
• InChIKey: RZOVWLRMPIEHLR-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]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.676322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7563108
• LogD (pH = 7.4): 0.73475844
• Log P: 0.7565951
• 摩尔折射率: 101.8442 cm^3
• 极化性: 37.02344 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.41
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5