5-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 783774
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)cc(sc1)CC
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1csc(c1)CC)C
• InChI: InChI=1S/C19H21N3O2S/c1-4-18-8-15(13-25-18)19(23)21(2)11-14-10-20-22(12-14)16-6-5-7-17(9-16)24-3/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: ALAQJZWNXDUFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylthiophene-3-carboxamide
• 别名: 5-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7946987
• LogD (pH = 7.4): 3.7947297
• Log P: 3.79473
• 摩尔折射率: 101.0534 cm^3
• 极化性: 38.293777 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6