5-(3-methoxyphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 554474
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC1(COC1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C17H21N3O4/c1-17(10-23-11-17)9-18-16(21)15-6-12(19-20-15)8-24-14-5-3-4-13(7-14)22-2/h3-7H,8-11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: LJTXULRJUBJCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-[(3-methyl-3-oxetanyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2890891
• LogD (pH = 7.4): 1.281082
• Log P: 1.2891935
• 摩尔折射率: 88.9466 cm^3
• 极化性: 33.820953 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.65
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6