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

• ChemBase编号: 740319
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O4/c1-2-24(11-14-5-7-21-8-6-14)20(25)17-9-15(22-23-17)12-26-16-3-4-18-19(10-16)28-13-27-18/h3-10H,2,11-13H2,1H3,(H,22,23)
• InChIKey: GNZHPNCXLYDQDO-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-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(4-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8253046
• LogD (pH = 7.4): 1.932411
• Log P: 1.9349177
• 摩尔折射率: 102.1697 cm^3
• 极化性: 38.80506 Å^3
• 极化表面积: 89.57 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: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 6