4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 727474
• 分子式: C17H14N8O
• 平均质量: 346.34606
• 单一同位素质量: 346.12905711
• SMILES: n1(nnnc1)c1ccc(C(=O)NCc2c(n3ncnc3)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C17H14N8O/c26-17(13-5-7-15(8-6-13)24-12-20-22-23-24)19-9-14-3-1-2-4-16(14)25-11-18-10-21-25/h1-8,10-12H,9H2,(H,19,26)
• InChIKey: OLPDYKQMCUATCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(1,2,3,4-tetrazol-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-(1H-tetrazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.148394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.208661
• LogD (pH = 7.4): 1.2087573
• Log P: 1.2087585
• 摩尔折射率: 99.1164 cm^3
• 极化性: 36.12316 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5