4-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 637983
• 分子式: C15H13N3OS
• 平均质量: 283.34822
• 单一同位素质量: 283.07793305
• SMILES: c1(cc(cs1)c1cc(c2n(ncc2)C)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1scc(c1)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C15H13N3OS/c1-18-13(5-6-17-18)11-4-2-3-10(7-11)12-8-14(15(16)19)20-9-12/h2-9H,1H3,(H2,16,19)
• InChIKey: YULSIXXFWSFSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: 4-[3-(2-methylpyrazol-3-yl)phenyl]thiophene-2-carboxamide
• 别名: 4-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.792536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3789585
• LogD (pH = 7.4): 2.379078
• Log P: 2.3790793
• 摩尔折射率: 91.0796 cm^3
• 极化性: 32.302044 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.33
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3