5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 448188
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC1(COC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C17H20ClN3O4/c1-17(9-24-10-17)8-19-16(22)14-5-11(20-21-14)7-25-15-4-3-12(23-2)6-13(15)18/h3-6H,7-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: GHQFGFSFGBYYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(3-methyl-3-oxetanyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -4.37

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.113646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8931338
• LogD (pH = 7.4): 1.8851262
• Log P: 1.8932382
• 摩尔折射率: 93.7514 cm^3
• 极化性: 35.762165 Å^3
• 极化表面积: 85.47 Å^2