N-butyl-3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 512489
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCc1[nH]nc(c1C)C)Cc1cscc1
• InChI: InChI=1S/C17H25N3OS/c1-4-5-9-20(11-15-8-10-22-12-15)17(21)7-6-16-13(2)14(3)18-19-16/h8,10,12H,4-7,9,11H2,1-3H3,(H,18,19)
• InChIKey: RCMAARPBXZTZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-butyl-3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-butyl-3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2365718
• LogD (pH = 7.4): 3.2378395
• Log P: 3.2378557
• 摩尔折射率: 92.5258 cm^3
• 极化性: 34.84348 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.34
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8