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

• ChemBase编号: 356332
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-18-10-8-16(9-11-18)19-14-20(25-24-19)21(27)23-15-22(12-4-5-13-22)17-6-2-1-3-7-17/h1-3,6-11,14,26H,4-5,12-13,15H2,(H,23,27)(H,24,25)
• InChIKey: WIHAMUCCPFAMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1497345
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.1826587
• LogD (pH = 7.4): 4.1752067
• Log P: 4.182777
• 摩尔折射率: 105.9802 cm^3
• 极化性: 41.45667 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.14
• LOG S: -3.94
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5