N-[2-(1H-indol-3-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 438439
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCc2c[nH]c3c2cccc3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N6O/c25-18(15-7-2-1-6-14(15)17-21-23-24-22-17)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h1-8,11,20H,9-10H2,(H,19,25)(H,21,22,23,24)
• InChIKey: GVXZTLGMDNPYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.13424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2511678
• LogD (pH = 7.4): 0.83756727
• Log P: 2.4400187
• 摩尔折射率: 107.8494 cm^3
• 极化性: 36.98269 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.34
• LOG S: -4.71
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5