N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 666370
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C21H19FN4O/c1-14-11-24-26(13-15-5-4-6-17(22)9-15)21(14)25-20(27)10-16-12-23-19-8-3-2-7-18(16)19/h2-9,11-12,23H,10,13H2,1H3,(H,25,27)
• InChIKey: KULDNJCLEJFTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(1H-indol-3-yl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.977388
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.041745
• LogD (pH = 7.4): 4.041805
• Log P: 4.0418053
• 摩尔折射率: 114.7563 cm^3
• 极化性: 39.57688 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.74
• LOG S: -4.18
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5