N-(1-benzothiophen-5-ylmethyl)-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 565129
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H15N3O2S/c1-9-12(15(20)18-17-9)7-14(19)16-8-10-2-3-13-11(6-10)4-5-21-13/h2-6H,7-8H2,1H3,(H,16,19)(H2,17,18,20)
• InChIKey: KLUJZOBHKUGJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9190717
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9307992
• LogD (pH = 7.4): 0.8252987
• Log P: 0.932352
• 摩尔折射率: 92.7558 cm^3
• 极化性: 31.96086 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 3.48
• LOG S: -4.37
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4