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

• ChemBase编号: 475353
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1cccs1
• InChI: InChI=1S/C17H15N3O4S/c21-17(18-8-13-2-1-5-25-13)14-6-11(19-20-14)9-22-12-3-4-15-16(7-12)24-10-23-15/h1-7H,8-10H2,(H,18,21)(H,19,20)
• InChIKey: XRHQORWPXRHNMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4848816
• LogD (pH = 7.4): 2.476767
• Log P: 2.4849875
• 摩尔折射率: 91.5712 cm^3
• 极化性: 34.72703 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.88
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6