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

• ChemBase编号: 865402
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NCCCc1c(C)n[nH]c1C)(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-11-13(12(2)21-20-11)7-5-9-18-16(23)17(3,4)19-15(22)14-8-6-10-24-14/h6,8,10H,5,7,9H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: KGBHHALVJBWJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.194175
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.946064
• LogD (pH = 7.4): 1.9494653
• Log P: 1.9495089
• 摩尔折射率: 96.3309 cm^3
• 极化性: 35.894035 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7