2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

• ChemBase编号: 669149
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC(c1n(ncc1)C)COC)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H21FN4O2/c1-11-13(12-5-4-6-14(19)18(12)21-11)9-17(24)22-15(10-25-3)16-7-8-20-23(16)2/h4-8,15,21H,9-10H2,1-3H3,(H,22,24)
• InChIKey: MHMHVCIXWBPEPR-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-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.267873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5537779
• LogD (pH = 7.4): 1.5538722
• Log P: 1.5538787
• 摩尔折射率: 104.6443 cm^3
• 极化性: 36.225 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.58
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6