N-ethyl-5-(2-methoxyphenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 759101
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N(C2CCOCC2)CC)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-3-22(15-8-10-25-11-9-15)19(23)16-12-14(20-21-16)13-26-18-7-5-4-6-17(18)24-2/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,20,21)
• InChIKey: QSNCMPJGJFHLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(2-methoxyphenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(2-methoxyphenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-[(2-methoxyphenoxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6083859
• LogD (pH = 7.4): 1.6075138
• Log P: 1.6083983
• 摩尔折射率: 98.8858 cm^3
• 极化性: 37.490425 Å^3
• 极化表面积: 76.68 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: 1
• Log P: 0.42
• LOG S: -2.18
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7