N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 420139
• 分子式: C27H24N6O
• 平均质量: 448.51906
• 单一同位素质量: 448.20115942
• SMILES: n1(nnc(c1)C(=O)NCc1cn(nc1)Cc1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C27H24N6O/c34-27(28-16-22-17-29-32(19-22)18-21-10-4-1-5-11-21)25-20-33(31-30-25)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,17,19-20,26H,16,18H2,(H,28,34)
• InChIKey: NBAUIHYCPGAIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-1-(diphenylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.579397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.865848
• LogD (pH = 7.4): 4.86589
• Log P: 4.8659163
• 摩尔折射率: 153.9455 cm^3
• 极化性: 49.641315 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -7.54
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8