N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 852048
• 分子式: C16H19FN6O
• 平均质量: 330.3600632
• 单一同位素质量: 330.16043748
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCn1nnnc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCn1cnnn1)F
• InChI: InChI=1S/C16H19FN6O/c1-3-14-10(2)13-7-12(17)6-11(16(13)20-14)8-18-15(24)4-5-23-9-19-21-22-23/h6-7,9,20H,3-5,8H2,1-2H3,(H,18,24)
• InChIKey: DPCMWBGPIKIQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.719355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6858833
• LogD (pH = 7.4): 1.6858833
• Log P: 1.6858834
• 摩尔折射率: 101.6679 cm^3
• 极化性: 33.807144 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.11
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6