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

• ChemBase编号: 544070
• 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)NCc1n(ccn1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1nccn1C
• InChI: InChI=1S/C17H17N5O4/c1-22-5-4-18-16(22)8-19-17(23)13-6-11(20-21-13)9-24-12-2-3-14-15(7-12)26-10-25-14/h2-7H,8-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: PFJNLAJFKZUQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1056595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19860364
• LogD (pH = 7.4): 0.72465134
• Log P: 0.75047857
• 摩尔折射率: 91.8598 cm^3
• 极化性: 34.655567 Å^3
• 极化表面积: 103.29 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: 7
• 质子供体: 2
• Log P: 0.97
• LOG S: -4.23
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 6