N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 576291
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1(sc2c(c1)cccc2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1cc2c(s1)cccc2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H17N3OS/c1-10(7-13-8-11(2)18-19-13)17-16(20)15-9-12-5-3-4-6-14(12)21-15/h3-6,8-10H,7H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: OUDVPTLIUQOGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.370736
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6112645
• LogD (pH = 7.4): 2.612573
• Log P: 2.6125896
• 摩尔折射率: 85.2105 cm^3
• 极化性: 33.029278 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.69
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4