3-(4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 408684
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1ccc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-15-3-5-16(6-4-15)14-24(11-2-12-25)21(27)20-13-19(22-23-20)17-7-9-18(26)10-8-17/h3-10,13,25-26H,2,11-12,14H2,1H3,(H,22,23)
• InChIKey: NLVYYMRROORELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-(4-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.132831
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8325648
• LogD (pH = 7.4): 2.8248196
• Log P: 2.832686
• 摩尔折射率: 106.0513 cm^3
• 极化性: 40.86895 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 1.29
• LOG S: -2.39
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7