N-(2-phenoxyethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 350234
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCOc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c23-19(20-11-12-24-16-7-3-1-4-8-16)18-13-15(21-22-18)14-25-17-9-5-2-6-10-17/h1-10,13H,11-12,14H2,(H,20,23)(H,21,22)
• InChIKey: TUAGAYYJZAPWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenoxyethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-phenoxyethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-phenoxyethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8683443
• LogD (pH = 7.4): 2.8603065
• Log P: 2.868449
• 摩尔折射率: 94.854 cm^3
• 极化性: 36.04468 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8