1-(naphthalen-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 504235
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1cccc2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C21H22N6O/c1-16(10-13-26-12-5-11-22-26)23-21(28)20-15-27(25-24-20)14-18-8-4-7-17-6-2-3-9-19(17)18/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,23,28)
• InChIKey: UOPNCJDLBKFLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[4-(pyrazol-1-yl)butan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9003258
• LogD (pH = 7.4): 2.9004464
• Log P: 2.9004624
• 摩尔折射率: 130.2609 cm^3
• 极化性: 41.72681 Å^3
• 极化表面积: 77.63 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: 2.59
• LOG S: -5.45
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7