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

• ChemBase编号: 444652
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H20F3N5O/c18-17(19,20)15(13-7-4-8-21-9-13)22-16(26)14-11-25(24-23-14)10-12-5-2-1-3-6-12/h4,7-9,11-12,15H,1-3,5-6,10H2,(H,22,26)
• InChIKey: GRWPOATZDVGFNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.646688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0552917
• LogD (pH = 7.4): 3.1154833
• Log P: 3.116344
• 摩尔折射率: 100.2425 cm^3
• 极化性: 32.928707 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5