N-(1H-indol-2-ylmethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 500511
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2[nH]c3c(c2)cccc3)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16N6O/c1-24-22-17(21-23-24)12-6-8-13(9-7-12)18(25)19-11-15-10-14-4-2-3-5-16(14)20-15/h2-10,20H,11H2,1H3,(H,19,25)
• InChIKey: OGXVVJIQQIOEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.287227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9221296
• LogD (pH = 7.4): 2.9221296
• Log P: 2.9221299
• 摩尔折射率: 118.1879 cm^3
• 极化性: 36.890575 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -5.37
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4