N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 463294
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: OC(c1cccc(c1)Oc1ccccc1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C22H25N3O3/c1-15(2)19-13-20(25(3)24-19)22(27)23-14-21(26)16-8-7-11-18(12-16)28-17-9-5-4-6-10-17/h4-13,15,21,26H,14H2,1-3H3,(H,23,27)
• InChIKey: IVOMHJHFTHUWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.866364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3646646
• LogD (pH = 7.4): 3.36474
• Log P: 3.364741
• 摩尔折射率: 119.4228 cm^3
• 极化性: 41.398956 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.62
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7