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

• ChemBase编号: 488240
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCc1cccnc1)Cc1cccc(c1)C
• InChI: InChI=1S/C25H23N5O2/c1-18-5-2-6-19(11-18)12-24(31)29-22-16-28-30(17-22)23-9-3-8-21(13-23)25(32)27-15-20-7-4-10-26-14-20/h2-11,13-14,16-17H,12,15H2,1H3,(H,27,32)(H,29,31)
• InChIKey: UZACVIAUHCYOLW-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-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.664909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1531155
• LogD (pH = 7.4): 3.2246168
• Log P: 3.225653
• 摩尔折射率: 125.4766 cm^3
• 极化性: 47.011127 Å^3
• 极化表面积: 88.91 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: 3.1
• LOG S: -7.07
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7