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

• ChemBase编号: 433154
• 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)N(Cc2sccc2)CCO)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)Cc1cccs1
• InChI: InChI=1S/C26H26N4O3S/c1-19-5-2-6-20(13-19)14-25(32)28-22-16-27-30(17-22)23-8-3-7-21(15-23)26(33)29(10-11-31)18-24-9-4-12-34-24/h2-9,12-13,15-17,31H,10-11,14,18H2,1H3,(H,28,32)
• InChIKey: NFWCYXQRONSLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.665025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8897717
• LogD (pH = 7.4): 3.8897583
• Log P: 3.8897808
• 摩尔折射率: 135.7124 cm^3
• 极化性: 50.864914 Å^3
• 极化表面积: 87.46 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: 3.87
• LOG S: -6.87
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 9