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

• ChemBase编号: 327618
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: n1(c(nnn1)CNC(=O)c1cc(n[nH]1)c1c(O)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H15N7O2/c26-16-9-5-4-8-13(16)14-10-15(21-20-14)18(27)19-11-17-22-23-24-25(17)12-6-2-1-3-7-12/h1-10,26H,11H2,(H,19,27)(H,20,21)
• InChIKey: XLFSGWBDDRWDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813298
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8361038
• LogD (pH = 7.4): 1.8200301
• Log P: 1.8363216
• 摩尔折射率: 101.2176 cm^3
• 极化性: 38.297558 Å^3
• 极化表面积: 121.61 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: 3
• Log P: 0.62
• LOG S: -1.78
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5