N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 642029
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCCn1ncnc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)CCCn1cncn1
• InChI: InChI=1S/C22H22FN5O/c1-15-18-11-16(12-25-21(29)7-4-10-28-14-24-13-26-28)8-9-20(18)27-22(15)17-5-2-3-6-19(17)23/h2-3,5-6,8-9,11,13-14,27H,4,7,10,12H2,1H3,(H,25,29)
• InChIKey: HKBDIBRDGJAXCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1813166
• LogD (pH = 7.4): 3.1815588
• Log P: 3.181562
• 摩尔折射率: 122.3638 cm^3
• 极化性: 43.82199 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: 3.59
• LOG S: -5.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7