N-[2-(3-fluorophenyl)-2-hydroxyethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 578282
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: n1(ncc(c1)C(=O)NCC(c1cc(F)ccc1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C19H18FN3O3/c1-26-18-8-3-2-7-16(18)23-12-14(10-22-23)19(25)21-11-17(24)13-5-4-6-15(20)9-13/h2-10,12,17,24H,11H2,1H3,(H,21,25)
• InChIKey: AKBJVFBQMRPSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.193115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2125444
• LogD (pH = 7.4): 2.2125487
• Log P: 2.2125494
• 摩尔折射率: 95.6495 cm^3
• 极化性: 36.3335 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: 2.75
• LOG S: -4.14
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6