1-(2-cyclohexylethyl)-N-[2-(pyridin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 460494
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCc1ccncc1
• InChI: InChI=1S/C18H25N5O/c24-18(20-12-8-16-6-10-19-11-7-16)17-14-23(22-21-17)13-9-15-4-2-1-3-5-15/h6-7,10-11,14-15H,1-5,8-9,12-13H2,(H,20,24)
• InChIKey: QKQLHFZUTWVUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[2-(pyridin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[2-(pyridin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(4-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6404614
• LogD (pH = 7.4): 2.7550025
• Log P: 2.7567568
• 摩尔折射率: 104.5552 cm^3
• 极化性: 35.40808 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7