1-phenyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 611721
• 分子式: C17H14N8O
• 平均质量: 346.34606
• 单一同位素质量: 346.12905711
• SMILES: n1(c(nnn1)CNC(=O)c1nnn(c1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H14N8O/c26-17(15-12-24(22-19-15)13-7-3-1-4-8-13)18-11-16-20-21-23-25(16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,26)
• InChIKey: KXFSBAJNQPRRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.366161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9734185
• LogD (pH = 7.4): 1.9733775
• Log P: 1.9734191
• 摩尔折射率: 97.2543 cm^3
• 极化性: 36.14015 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: 1.77
• LOG S: -3.24
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5