5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 646755
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(=O)N(C2CCOCC2)CC)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C19H23N3O5/c1-2-22(14-5-7-24-8-6-14)19(23)16-9-13(20-21-16)11-25-15-3-4-17-18(10-15)27-12-26-17/h3-4,9-10,14H,2,5-8,11-12H2,1H3,(H,20,21)
• InChIKey: WQDCCYLMNACOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3892907
• LogD (pH = 7.4): 1.3884186
• Log P: 1.3893031
• 摩尔折射率: 98.1895 cm^3
• 极化性: 37.478455 Å^3
• 极化表面积: 85.91 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6