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

• ChemBase编号: 317226
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCOc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-24-16-9-5-6-14(12-16)17-13-18(22-21-17)19(23)20-10-11-25-15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: LMAJMOHQQVXPSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.359315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7911255
• LogD (pH = 7.4): 2.7865741
• Log P: 2.7912014
• 摩尔折射率: 95.3776 cm^3
• 极化性: 37.397808 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: 2.02
• LOG S: -3.38
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7