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

• ChemBase编号: 391820
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H19N3O5/c1-12-3-4-15(27-12)9-22(2)19(23)16-7-13(20-21-16)10-24-14-5-6-17-18(8-14)26-11-25-17/h3-8H,9-11H2,1-2H3,(H,20,21)
• InChIKey: GJXHMNVLDSVRMG-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-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0555778
• LogD (pH = 7.4): 2.0547068
• Log P: 2.0555902
• 摩尔折射率: 97.1186 cm^3
• 极化性: 36.535088 Å^3
• 极化表面积: 89.82 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.68
• 极化表面积: 89.82 Å^2
• 可自由旋转的化学键: 6