N-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 568673
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C17H21N3O5/c1-22-15-4-2-3-5-16(15)25-10-12-8-14(20-19-12)17(21)18-9-13-11-23-6-7-24-13/h2-5,8,13H,6-7,9-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: FTSPRORFVMZZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.11158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8609144
• LogD (pH = 7.4): 0.85286915
• Log P: 0.8610193
• 摩尔折射率: 90.5532 cm^3
• 极化性: 34.551723 Å^3
• 极化表面积: 94.7 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.68
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6