2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 611323
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1cn(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H21FN4O/c1-3-7-23-11-13(10-21-23)9-20-17(24)8-15-12(2)22-18-14(15)5-4-6-16(18)19/h4-6,10-11,22H,3,7-9H2,1-2H3,(H,20,24)
• InChIKey: CRPFDICSJUNVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-propylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.409807
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5003412
• LogD (pH = 7.4): 2.5004153
• Log P: 2.5004163
• 摩尔折射率: 103.3257 cm^3
• 极化性: 35.5206 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.14
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6