N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 407335
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N(Cc2oc(cc2)C)C)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)N(Cc1ccc(o1)C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C26H26N4O3/c1-18-6-4-7-20(12-18)13-25(31)28-22-15-27-30(16-22)23-9-5-8-21(14-23)26(32)29(3)17-24-11-10-19(2)33-24/h4-12,14-16H,13,17H2,1-3H3,(H,28,31)
• InChIKey: MODTYJLEKWLJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9268003
• LogD (pH = 7.4): 3.926787
• Log P: 3.9268093
• 摩尔折射率: 130.0708 cm^3
• 极化性: 48.378487 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 4.36
• LOG S: -7.6
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 7