1-cyclohexyl-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373862
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C21H28FN5O/c22-17-10-8-16(9-11-17)20(26-12-4-5-13-26)14-23-21(28)19-15-27(25-24-19)18-6-2-1-3-7-18/h8-11,15,18,20H,1-7,12-14H2,(H,23,28)
• InChIKey: XWTVGHMAFOHASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.653894
• LogD (pH = 7.4): 3.2851841
• Log P: 3.6310513
• 摩尔折射率: 117.995 cm^3
• 极化性: 40.456337 Å^3
• 极化表面积: 63.05 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: 3.46
• LOG S: -4.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6