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

• ChemBase编号: 475862
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CC1(C)COC1
• InChI: InChI=1S/C18H21N3O5/c1-18(9-23-10-18)8-21(2)17(22)14-5-12(19-20-14)7-24-13-3-4-15-16(6-13)26-11-25-15/h3-6H,7-11H2,1-2H3,(H,19,20)
• InChIKey: SJNVQMSSQVUVHB-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-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.087733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2937621
• LogD (pH = 7.4): 1.2929056
• Log P: 1.2937742
• 摩尔折射率: 93.147 cm^3
• 极化性: 35.64863 Å^3
• 极化表面积: 85.91 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: -0.13
• LOG S: -3.02
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6