5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 5139
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: COc1ccc(cc1)c1c(C(=O)NCC)n[nH]c1c1cc(Cl)c(O)cc1O
• Canonical SMILES: CCNC(=O)c1n[nH]c(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O
• InChI: InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide; 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide; 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE; CCT0129397; VER-49009

登记号

• CAS号: 940289-57-6
• PubChem SID: 160968569; 99443966
• PubChem CID: 5327095

理论计算性质

JChem

• Acid pKa: 7.376624
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.1424055
• LogD (pH = 7.4): 2.8276553
• Log P: 3.148099
• 摩尔折射率: 103.4768 cm^3
• 极化性: 41.166397 Å^3
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.65
• LOG S: -4.08
• 溶解度: 3.24e-02 g/l

分子性质

药理学性质

• 作用靶点: HSP

产品相关信息

• 成盐信息: Free Base

详细说明

DrugBank - DB07495

Drug information: experimental