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

• ChemBase编号: 362992
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCCn1cccn1
• InChI: InChI=1S/C17H17N5O4/c23-17(18-5-7-22-6-1-4-19-22)14-8-12(20-21-14)10-24-13-2-3-15-16(9-13)26-11-25-15/h1-4,6,8-9H,5,7,10-11H2,(H,18,23)(H,20,21)
• InChIKey: AIACYMZZBHLVFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0769765
• LogD (pH = 7.4): 1.0690827
• Log P: 1.0772139
• 摩尔折射率: 103.0611 cm^3
• 极化性: 34.72816 Å^3
• 极化表面积: 103.29 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: 7
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.3
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 7