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

• ChemBase编号: 733474
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C18H17N3O4S/c1-21(8-12-4-5-26-10-12)18(22)15-6-13(19-20-15)9-23-14-2-3-16-17(7-14)25-11-24-16/h2-7,10H,8-9,11H2,1H3,(H,19,20)
• InChIKey: DKNSEGOJWJISBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5762117
• LogD (pH = 7.4): 2.5753453
• Log P: 2.576224
• 摩尔折射率: 96.6838 cm^3
• 极化性: 36.553482 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.75
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6