3-(2-hydroxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 522956
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-20-9-5-4-8-17(20)18-14-19(25-24-18)21(27)23-15-22(10-12-28-13-11-22)16-6-2-1-3-7-16/h1-9,14,26H,10-13,15H2,(H,23,27)(H,24,25)
• InChIKey: IEHDPTATIBXOAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816313
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9346328
• LogD (pH = 7.4): 2.918668
• Log P: 2.9348493
• 摩尔折射率: 108.1297 cm^3
• 极化性: 42.140945 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.64
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5