N-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 795143
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(CNC(=O)c1[nH]nc(c1)c1ccccc1O)COC1CCCCC1
• InChI: InChI=1S/C19H25N3O4/c23-13(12-26-14-6-2-1-3-7-14)11-20-19(25)17-10-16(21-22-17)15-8-4-5-9-18(15)24/h4-5,8-10,13-14,23-24H,1-3,6-7,11-12H2,(H,20,25)(H,21,22)
• InChIKey: RADVFXGQKMMCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.815628
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.123001
• LogD (pH = 7.4): 2.1070113
• Log P: 2.1232178
• 摩尔折射率: 98.3633 cm^3
• 极化性: 38.69434 Å^3
• 极化表面积: 107.47 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: 5
• 质子供体: 4
• Log P: 1.14
• LOG S: -2.21
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 7