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

• ChemBase编号: 775870
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1[nH]c(c(c1CCC(=O)NC(Cc1sccc1)C)C)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H21N3OS/c1-10(9-13-5-4-8-20-13)16-15(19)7-6-14-11(2)12(3)17-18-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: RECLTTMYTYWBIR-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)propan-2-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.329073
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7057307
• LogD (pH = 7.4): 2.7059667
• Log P: 2.7059696
• 摩尔折射率: 82.9267 cm^3
• 极化性: 31.169807 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.28
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6