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

• ChemBase编号: 507885
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H21N3O4/c1-3-4-7-20(2)17(21)14-8-12(18-19-14)10-22-13-5-6-15-16(9-13)24-11-23-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,19)
• InChIKey: RQFOYRZAJAGDIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3951957
• LogD (pH = 7.4): 2.3943408
• Log P: 2.3952081
• 摩尔折射率: 88.839 cm^3
• 极化性: 33.80283 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.24
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5