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

• ChemBase编号: 680141
• 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)CCc1nc([nH]n1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H22FN5O/c1-13-17-11-15(12-24-21(29)10-9-20-25-14(2)27-28-20)7-8-19(17)26-22(13)16-5-3-4-6-18(16)23/h3-8,11,26H,9-10,12H2,1-2H3,(H,24,29)(H,25,27,28)
• InChIKey: BTDGTZQAMPMBPT-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}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6200867
• LogD (pH = 7.4): 3.6131103
• Log P: 3.620882
• 摩尔折射率: 111.5672 cm^3
• 极化性: 43.741085 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 3.15
• LOG S: -4.74
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6