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

• ChemBase编号: 493865
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1sccc1C
• InChI: InChI=1S/C19H19N3O4S/c1-12-5-6-27-18(12)9-22(2)19(23)15-7-13(20-21-15)10-24-14-3-4-16-17(8-14)26-11-25-16/h3-8H,9-11H2,1-2H3,(H,20,21)
• InChIKey: DMHQNKSQVMQGSF-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-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2220726
• LogD (pH = 7.4): 3.2212043
• Log P: 3.222085
• 摩尔折射率: 101.5091 cm^3
• 极化性: 38.306046 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: 2.95
• LOG S: -3.84
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6