N-methyl-3-(1H-pyrazol-4-yl)-N-[1-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 656664
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: N(C(=O)CCc1c[nH]nc1)(C(c1sccc1)C)C
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C13H17N3OS/c1-10(12-4-3-7-18-12)16(2)13(17)6-5-11-8-14-15-9-11/h3-4,7-10H,5-6H2,1-2H3,(H,14,15)
• InChIKey: SFYRUFDIYQSJFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0539432
• LogD (pH = 7.4): 2.054084
• Log P: 2.0540857
• 摩尔折射率: 73.1909 cm^3
• 极化性: 27.647892 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5