N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 443693
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCCc2nc(c(s2)C)C)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCCc1sc(c(n1)C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C26H27N5O2S/c1-17-6-4-7-20(12-17)13-24(32)30-22-15-28-31(16-22)23-9-5-8-21(14-23)26(33)27-11-10-25-29-18(2)19(3)34-25/h4-9,12,14-16H,10-11,13H2,1-3H3,(H,27,33)(H,30,32)
• InChIKey: KYQVYRIPLFRGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.664943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1883497
• LogD (pH = 7.4): 4.1894913
• Log P: 4.1895285
• 摩尔折射率: 136.5161 cm^3
• 极化性: 51.04587 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.02
• LOG S: -8.65
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8