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

• ChemBase编号: 602113
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCCc1cccs1
• InChI: InChI=1S/C18H17N3O4S/c22-18(19-6-5-14-2-1-7-26-14)15-8-12(20-21-15)10-23-13-3-4-16-17(9-13)25-11-24-16/h1-4,7-9H,5-6,10-11H2,(H,19,22)(H,20,21)
• InChIKey: WQADPZWCGKEFKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7735443
• LogD (pH = 7.4): 2.765544
• Log P: 2.7736487
• 摩尔折射率: 96.4366 cm^3
• 极化性: 36.55646 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.24
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7