N-{2-[(pyridin-3-yl)amino]ethyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 400199
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCNc2cnccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)NCCNc1cccnc1
• InChI: InChI=1S/C15H15N7O/c23-15(18-9-8-17-11-4-3-7-16-10-11)13-6-2-1-5-12(13)14-19-21-22-20-14/h1-7,10,17H,8-9H2,(H,18,23)(H,19,20,21,22)
• InChIKey: HWIQIHQIFNWRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.117631
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0803751
• LogD (pH = 7.4): -1.2228844
• Log P: -0.98351496
• 摩尔折射率: 99.5212 cm^3
• 极化性: 32.03513 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: -0.86
• LOG S: -2.03
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6