1-cyclohexyl-N-(quinolin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 453445
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H21N5O/c25-19(18-13-24(23-22-18)16-7-2-1-3-8-16)21-12-14-10-15-6-4-5-9-17(15)20-11-14/h4-6,9-11,13,16H,1-3,7-8,12H2,(H,21,25)
• InChIKey: BOYUWQYWCCQDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(quinolin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(quinolin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-(3-quinolinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1423984
• LogD (pH = 7.4): 3.161523
• Log P: 3.1617951
• 摩尔折射率: 106.4696 cm^3
• 极化性: 37.388012 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4