5-(3-methoxyphenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 371796
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C18H23N3O4/c1-21(11-16-7-4-8-24-16)18(22)17-9-13(19-20-17)12-25-15-6-3-5-14(10-15)23-2/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: YZTAQSRCSFOUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.085746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.708981
• LogD (pH = 7.4): 1.7081207
• Log P: 1.7089933
• 摩尔折射率: 93.9164 cm^3
• 极化性: 35.654366 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: -0.29
• LOG S: -2.78
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7