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

• ChemBase编号: 656358
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-22(21-15-19(25-26-21)16-29-20-9-5-2-6-10-20)24-17-23(11-13-28-14-12-23)18-7-3-1-4-8-18/h1-10,15H,11-14,16-17H2,(H,24,27)(H,25,26)
• InChIKey: KEWUOZXHPYZOES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1578867
• LogD (pH = 7.4): 3.149876
• Log P: 3.1579912
• 摩尔折射率: 112.0884 cm^3
• 极化性: 42.692844 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 3.32
• LOG S: -5.83
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7