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

• ChemBase编号: 373418
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)N(Cc1[nH]ccn1)C)Cc1cccc(c1)C
• InChI: InChI=1S/C24H24N6O2/c1-17-5-3-6-18(11-17)12-23(31)28-20-14-27-30(15-20)21-8-4-7-19(13-21)24(32)29(2)16-22-25-9-10-26-22/h3-11,13-15H,12,16H2,1-2H3,(H,25,26)(H,28,31)
• InChIKey: PBICATQDXLLTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.618085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9914387
• LogD (pH = 7.4): 2.5969675
• Log P: 2.621698
• 摩尔折射率: 124.812 cm^3
• 极化性: 46.564762 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -6.56
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7