3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-yl)butyl]propanamide

• ChemBase编号: 601621
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1[nH]c(c(c1CCC(=O)NC(c1sccc1)CCC)C)C
• Canonical SMILES: CCCC(c1cccs1)NC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H23N3OS/c1-4-6-14(15-7-5-10-21-15)17-16(20)9-8-13-11(2)12(3)18-19-13/h5,7,10,14H,4,6,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: FGGNBRVIAMCPJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.169158
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3841605
• LogD (pH = 7.4): 3.3843963
• Log P: 3.3843994
• 摩尔折射率: 87.1863 cm^3
• 极化性: 33.007862 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.96
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7