1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 341312
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H16N6O/c23-16(18-12-6-7-14-11(8-12)9-17-19-14)15-10-22(21-20-15)13-4-2-1-3-5-13/h1-5,9-10,12H,6-8H2,(H,17,19)(H,18,23)
• InChIKey: RYEGHXBQEZDSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.735402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7638764
• LogD (pH = 7.4): 1.7639722
• Log P: 1.7639914
• 摩尔折射率: 87.0471 cm^3
• 极化性: 32.4131 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3