2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 562484
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H21FN4O/c1-15-19(18-8-4-9-20(23)22(18)26-15)12-21(28)24-13-16-6-2-3-7-17(16)14-27-11-5-10-25-27/h2-11,26H,12-14H2,1H3,(H,24,28)
• InChIKey: YOXTYVBKVKZWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 118.6657 cm^3
• 极化性: 41.430737 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.414961
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3454359
• LogD (pH = 7.4): 3.3455575
• Log P: 3.3455591