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

• ChemBase编号: 718105
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nnn(c1)CCNC(=O)C1CCCCC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(C1CCCCC1)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(16-8-5-11-26-16)20-18(25)15-12-23(22-21-15)10-9-19-17(24)14-6-3-2-4-7-14/h5,8,11-14H,2-4,6-7,9-10H2,1H3,(H,19,24)(H,20,25)
• InChIKey: HSLAESLXJAZVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(cyclohexylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(cyclohexylcarbonyl)amino]ethyl}-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.685924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6696906
• LogD (pH = 7.4): 2.6696713
• Log P: 2.6696913
• 摩尔折射率: 111.4386 cm^3
• 极化性: 38.144978 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.64
• LOG S: -5.08
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7