5-acetyl-N-cyclopropyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 346674
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)c1ccccc1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H19N3O2S/c1-14(24)19-9-16(13-26-19)20(25)22(17-7-8-17)11-15-10-21-23(12-15)18-5-3-2-4-6-18/h2-6,9-10,12-13,17H,7-8,11H2,1H3
• InChIKey: NIXWJMMCZCBAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763201
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.017592
• LogD (pH = 7.4): 3.017623
• Log P: 3.0176232
• 摩尔折射率: 102.408 cm^3
• 极化性: 38.881847 Å^3
• 极化表面积: 55.2 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: 2.23
• LOG S: -3.77
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6