N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 378366
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCOc1c(Cl)cccc1C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-12-3-2-4-15(20)18(12)26-10-9-21-19(25)17-11-16(22-23-17)13-5-7-14(24)8-6-13/h2-8,11,24H,9-10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: OTHPGNBKIUGQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149098
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.762655
• LogD (pH = 7.4): 3.755192
• Log P: 3.7627733
• 摩尔折射率: 100.7413 cm^3
• 极化性: 39.131668 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.45
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6