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

• ChemBase编号: 459536
• 分子式: C15H13N3OS
• 平均质量: 283.34822
• 单一同位素质量: 283.07793305
• SMILES: c1(c2c(n3nccc3)cc(cc2)C)cc(sc1)C(=O)N
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1csc(c1)C(=O)N
• InChI: InChI=1S/C15H13N3OS/c1-10-3-4-12(11-8-14(15(16)19)20-9-11)13(7-10)18-6-2-5-17-18/h2-9H,1H3,(H2,16,19)
• InChIKey: VVSQAUSUYBLKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.755087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9831762
• LogD (pH = 7.4): 2.9832323
• Log P: 2.9832327
• 摩尔折射率: 80.5654 cm^3
• 极化性: 31.622536 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: 2.83
• LOG S: -3.68
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3