N-butyl-N-[(5-methylthiophen-2-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 670035
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCC)n(ncc1)CCC
• Canonical SMILES: CCCCN(C(=O)c1ccnn1CCC)Cc1ccc(s1)C
• InChI: InChI=1S/C17H25N3OS/c1-4-6-12-19(13-15-8-7-14(3)22-15)17(21)16-9-10-18-20(16)11-5-2/h7-10H,4-6,11-13H2,1-3H3
• InChIKey: CRBWPLONUNXTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-propylpyrazole-3-carboxamide
• 别名: N-butyl-N-[(5-methyl-2-thienyl)methyl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1055303
• LogD (pH = 7.4): 4.105544
• Log P: 4.105544
• 摩尔折射率: 103.4157 cm^3
• 极化性: 34.63624 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 4.21
• LOG S: -5.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8