N-[(5-fluoro-1H-indol-2-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 479793
• 分子式: C13H13FN6O
• 平均质量: 288.2803232
• 单一同位素质量: 288.11348729
• SMILES: n1nn(cn1)CCC(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C13H13FN6O/c14-10-1-2-12-9(5-10)6-11(17-12)7-15-13(21)3-4-20-8-16-18-19-20/h1-2,5-6,8,17H,3-4,7H2,(H,15,21)
• InChIKey: AOPYCSKOEFDRCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37037924
• LogD (pH = 7.4): 0.37037933
• Log P: 0.37037936
• 摩尔折射率: 86.8305 cm^3
• 极化性: 28.461224 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5