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

• ChemBase编号: 701638
• 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)NCC1OCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H21N3O4/c1-22-13-4-2-5-14(9-13)24-11-12-8-16(20-19-12)17(21)18-10-15-6-3-7-23-15/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: LIBDGGWUMXSLJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4852123
• LogD (pH = 7.4): 1.4771694
• Log P: 1.4853172
• 摩尔折射率: 89.0197 cm^3
• 极化性: 33.82095 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: -0.2
• LOG S: -2.76
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7