N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 572225
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-16(2,17-14(21)13-6-5-7-24-13)15(22)20(3)9-11-8-12(10-23-4)19-18-11/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: KLIFPVAOQQEMAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.774811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98623526
• LogD (pH = 7.4): 0.986255
• Log P: 0.98627335
• 摩尔折射率: 93.0528 cm^3
• 极化性: 34.938244 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.16
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7