N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 845099
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C17H21N3O5/c1-20(13-9-24-10-14(13)21)17(22)12-7-11(18-19-12)8-25-16-6-4-3-5-15(16)23-2/h3-7,13-14,21H,8-10H2,1-2H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: KZQADMPPTIHOSI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5013235
• LogD (pH = 7.4): 0.50044906
• Log P: 0.5013359
• 摩尔折射率: 90.3689 cm^3
• 极化性: 34.482376 Å^3
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.04
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 6