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

• ChemBase编号: 508054
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H23N3O5/c1-3-21(14-10-25-11-15(14)22)18(23)13-8-12(19-20-13)9-26-17-7-5-4-6-16(17)24-2/h4-8,14-15,22H,3,9-11H2,1-2H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: IEFOONOWWBJGRU-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8581314
• LogD (pH = 7.4): 0.85724866
• Log P: 0.8581439
• 摩尔折射率: 95.1175 cm^3
• 极化性: 36.312042 Å^3
• 极化表面积: 96.91 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: -0.65
• LOG S: -2.59
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 7