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

• ChemBase编号: 584266
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCCc1ccco1
• InChI: InChI=1S/C18H17N3O5/c22-18(19-6-5-13-2-1-7-23-13)15-8-12(20-21-15)10-24-14-3-4-16-17(9-14)26-11-25-16/h1-4,7-9H,5-6,10-11H2,(H,19,22)(H,20,21)
• InChIKey: ZAGSCZNEXTUMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.692208
• LogD (pH = 7.4): 1.6842068
• Log P: 1.6923125
• 摩尔折射率: 91.9376 cm^3
• 极化性: 34.780045 Å^3
• 极化表面积: 98.61 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: 6
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.46
• 极化表面积: 98.61 Å^2
• 可自由旋转的化学键: 7