N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(thiophen-2-yl)propanamide

• ChemBase编号: 738661
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CCc1sccc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CCc1cccs1)C
• InChI: InChI=1S/C20H23N3O2S/c1-14(22-20(24)11-10-18-5-4-12-26-18)19-13-21-23(15(19)2)16-6-8-17(25-3)9-7-16/h4-9,12-14H,10-11H2,1-3H3,(H,22,24)
• InChIKey: YXQHQMKQUNHREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-3-(thiophen-2-yl)propanamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.088423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.65384
• LogD (pH = 7.4): 3.653933
• Log P: 3.6539342
• 摩尔折射率: 104.7354 cm^3
• 极化性: 40.336666 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.59
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7