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

• ChemBase编号: 415552
• 分子式: C21H21FN6O
• 平均质量: 392.4294432
• 单一同位素质量: 392.17608754
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCc1nc([nH]n1)N)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)N)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H21FN6O/c1-12-15-10-13(11-24-19(29)9-8-18-26-21(23)28-27-18)6-7-17(15)25-20(12)14-4-2-3-5-16(14)22/h2-7,10,25H,8-9,11H2,1H3,(H,24,29)(H3,23,26,27,28)
• InChIKey: OEYHRUDNTLNJBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454675
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.287861
• LogD (pH = 7.4): 3.283946
• Log P: 3.319984
• 摩尔折射率: 111.3002 cm^3
• 极化性: 43.106033 Å^3
• 极化表面积: 112.48 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: 4
• Log P: 2.64
• LOG S: -4.32
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 6