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

• ChemBase编号: 573457
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCCN2C(=O)NCC2)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C24H26N6O3/c1-17-4-2-5-18(12-17)13-22(31)28-20-15-27-30(16-20)21-7-3-6-19(14-21)23(32)25-8-10-29-11-9-26-24(29)33/h2-7,12,14-16H,8-11,13H2,1H3,(H,25,32)(H,26,33)(H,28,31)
• InChIKey: PGHWOFCFVUOWIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.660772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6829876
• LogD (pH = 7.4): 1.682974
• Log P: 1.6829967
• 摩尔折射率: 126.9156 cm^3
• 极化性: 47.30969 Å^3
• 极化表面积: 108.36 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: 3
• Log P: 2.1
• LOG S: -7.17
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 8