3-(4-hydroxyphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide

• ChemBase编号: 775641
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H21N3O2/c25-19-7-5-16(6-8-19)17-3-1-4-18(13-17)20(26)22-14-21(9-10-21)15-24-12-2-11-23-24/h1-8,11-13,25H,9-10,14-15H2,(H,22,26)
• InChIKey: GLWAPVHPOVZRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• 别名: 4'-hydroxy-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8619175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1885586
• LogD (pH = 7.4): 3.1872227
• Log P: 3.1887121
• 摩尔折射率: 111.9651 cm^3
• 极化性: 39.599495 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.89
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6