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

• ChemBase编号: 611433
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O3/c1-3-11-9(2)14(18-17-11)15(19)16-7-10-4-5-12-13(6-10)21-8-20-12/h4-6H,3,7-8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: PKWRLMFQWUMFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.800128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9646641
• LogD (pH = 7.4): 1.9647629
• Log P: 1.9647813
• 摩尔折射率: 78.2371 cm^3
• 极化性: 29.275 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.58
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3