N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 723556
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H23N3O4/c23-17-12-16(21-22(17)15-4-2-1-3-5-15)18(24)20-14-6-9-26-19(13-14)7-10-25-11-8-19/h1-5,12,14,21H,6-11,13H2,(H,20,24)
• InChIKey: NEXMMJJLIQCFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.050327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54891366
• LogD (pH = 7.4): -1.2297637
• Log P: -0.034694094
• 摩尔折射率: 107.1807 cm^3
• 极化性: 36.80201 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.19
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3