N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 467187
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCC(c2sccc2)OC)ccc1
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C26H26N4O3S/c1-18-6-3-7-19(12-18)13-25(31)29-21-15-28-30(17-21)22-9-4-8-20(14-22)26(32)27-16-23(33-2)24-10-5-11-34-24/h3-12,14-15,17,23H,13,16H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: ZIQMFMFWZYHARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.664931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.368989
• LogD (pH = 7.4): 4.3689756
• Log P: 4.3689985
• 摩尔折射率: 135.2371 cm^3
• 极化性: 50.93694 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -7.79
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8