N-methyl-2-(1-methyl-1H-indol-3-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 419252
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-24-16-18(20-6-3-4-7-21(20)24)14-22(27)25(2)15-17-8-10-19(11-9-17)26-13-5-12-23-26/h3-13,16H,14-15H2,1-2H3
• InChIKey: KNFHFARGBXYPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-indol-3-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(1-methylindol-3-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(1-methyl-1H-indol-3-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.384076
• LogD (pH = 7.4): 3.3841326
• Log P: 3.3841333
• 摩尔折射率: 107.9387 cm^3
• 极化性: 42.594368 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.99
• LOG S: -4.37
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5