N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 828607
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-19-12-16(22-23(19)14-6-2-1-3-7-14)20(25)21-11-10-15-13-26-17-8-4-5-9-18(17)27-15/h1-9,12,15,22H,10-11,13H2,(H,21,25)
• InChIKey: AZTZHCUJFQPDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.45

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.0566053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0432532
• LogD (pH = 7.4): 0.35908827
• Log P: 1.5537452
• 摩尔折射率: 109.9221 cm^3
• 极化性: 37.868137 Å^3
• 极化表面积: 79.9 Å^2