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

• ChemBase编号: 481420
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: n1(c(nnn1)CNC(=O)c1c(n[nH]c1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H15N7O/c26-18(15-11-20-22-17(15)13-7-3-1-4-8-13)19-12-16-21-23-24-25(16)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,26)(H,20,22)
• InChIKey: VXMXOTBEWWGTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.907921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.219842
• LogD (pH = 7.4): 2.218549
• Log P: 2.2198858
• 摩尔折射率: 99.3592 cm^3
• 极化性: 37.687847 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.69
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5