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

• ChemBase编号: 526167
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n1(nnnc1C)CC(=O)NCc1cc2c(c([nH]c2cc1)c1ccc(cc1)F)C
• Canonical SMILES: O=C(Cn1nnnc1C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN6O/c1-12-17-9-14(10-22-19(28)11-27-13(2)24-25-26-27)3-8-18(17)23-20(12)15-4-6-16(21)7-5-15/h3-9,23H,10-11H2,1-2H3,(H,22,28)
• InChIKey: NRMQLTZONOULOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.02092 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.914811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4170775
• LogD (pH = 7.4): 2.417078
• Log P: 2.417078
• 摩尔折射率: 116.7492 cm^3

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.77