N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 610698
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCCn1ncnc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCCn1cncn1)F
• InChI: InChI=1S/C18H22FN5O/c1-3-16-12(2)15-8-14(19)7-13(18(15)23-16)9-21-17(25)5-4-6-24-11-20-10-22-24/h7-8,10-11,23H,3-6,9H2,1-2H3,(H,21,25)
• InChIKey: MXWJLGMKCOISII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.834371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.336174
• LogD (pH = 7.4): 2.336416
• Log P: 2.336419
• 摩尔折射率: 107.0238 cm^3
• 极化性: 36.48588 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6