N-butyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 397650
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: C(=O)(C(Cn1nccc1)C)N(Cc1c(ccs1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)C(Cn1cccn1)C)Cc1sccc1C
• InChI: InChI=1S/C17H25N3OS/c1-4-5-9-19(13-16-14(2)7-11-22-16)17(21)15(3)12-20-10-6-8-18-20/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3
• InChIKey: YECXBFKDLXQKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-butyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(pyrazol-1-yl)propanamide
• 别名: N-butyl-2-methyl-N-[(3-methyl-2-thienyl)methyl]-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7740383
• LogD (pH = 7.4): 3.7741709
• Log P: 3.7741725
• 摩尔折射率: 102.3528 cm^3
• 极化性: 34.920162 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: 3.6
• LOG S: -4.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8