N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 498612
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(ncc(c1)C(=O)N[C@@H]1[C@H](COC1)OCC)c1c(OC)cccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H21N3O4/c1-3-24-16-11-23-10-13(16)19-17(21)12-8-18-20(9-12)14-6-4-5-7-15(14)22-2/h4-9,13,16H,3,10-11H2,1-2H3,(H,19,21)/t13-,16-/m0/s1
• InChIKey: CVNVEVLQEWOYEF-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.346805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1865704
• LogD (pH = 7.4): 1.186575
• Log P: 1.1865755
• 摩尔折射率: 89.065 cm^3
• 极化性: 34.492805 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.89
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6