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

• ChemBase编号: 549885
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1cccnc1
• InChI: InChI=1S/C18H16N4O4/c23-18(20-9-12-2-1-5-19-8-12)15-6-13(21-22-15)10-24-14-3-4-16-17(7-14)26-11-25-16/h1-8H,9-11H2,(H,20,23)(H,21,22)
• InChIKey: PHVJOOIVYVZUMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.281817
• LogD (pH = 7.4): 1.3452339
• Log P: 1.3544337
• 摩尔折射率: 92.5244 cm^3
• 极化性: 35.139156 Å^3
• 极化表面积: 98.36 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: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.11
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 6