5-(methoxymethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 442941
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(c(c(cn1)C(NC(=O)c1oc(cc1)COC)C)C)c1c(C)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C20H23N3O3/c1-13-7-5-6-8-18(13)23-15(3)17(11-21-23)14(2)22-20(24)19-10-9-16(26-19)12-25-4/h5-11,14H,12H2,1-4H3,(H,22,24)
• InChIKey: UFICKLUHPUJPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.874441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8433423
• LogD (pH = 7.4): 2.8434348
• Log P: 2.843436
• 摩尔折射率: 101.4526 cm^3
• 极化性: 38.279495 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.6
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5