4-chloro-N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 337198
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC(c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: OC(c1cccc(c1)Oc1ccccc1)CNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C20H20ClN3O3/c1-13-18(21)19(23-24(13)2)20(26)22-12-17(25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17,25H,12H2,1-2H3,(H,22,26)
• InChIKey: BGSIIEIQQIEDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.451136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2593026
• LogD (pH = 7.4): 3.2592697
• Log P: 3.2593038
• 摩尔折射率: 115.3349 cm^3
• 极化性: 39.653046 Å^3
• 极化表面积: 76.38 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: 2
• Log P: 2.76
• LOG S: -4.37
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6