2-(1H-indol-3-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 327853
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O/c1-24(15-16-6-4-7-18(12-16)25-11-5-10-23-25)21(26)13-17-14-22-20-9-3-2-8-19(17)20/h2-12,14,22H,13,15H2,1H3
• InChIKey: IPIXLWOSAKDKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1H-indol-3-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1604002
• LogD (pH = 7.4): 3.1604564
• Log P: 3.1604571
• 摩尔折射率: 103.042 cm^3
• 极化性: 40.832214 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5