1-(naphthalen-1-ylmethyl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 472387
• 分子式: C26H22N6O2
• 平均质量: 450.49188
• 单一同位素质量: 450.18042397
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C26H22N6O2/c33-25-14-13-23(20-8-2-1-3-9-20)29-32(25)16-15-27-26(34)24-18-31(30-28-24)17-21-11-6-10-19-7-4-5-12-22(19)21/h1-14,18H,15-17H2,(H,27,34)
• InChIKey: LTNUXQQHGXVFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.705126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.60638
• LogD (pH = 7.4): 3.6063612
• Log P: 3.6063802
• 摩尔折射率: 141.6154 cm^3
• 极化性: 49.554874 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -7.0
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7